P7U

{(2S)-4-[(7P)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4R,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-1-[(3S)-2,2,3-trihydroxybutanoyl]piperazin-2-yl}acetonitrile

Created:	2022-05-25
Last modified:	2024-09-27

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1 entries where P7U is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	86
Chiral Atom Count	2
Bond Count	92
Aromatic Bond Count	22

2D diagram of P7U

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Chemical Component Summary
Name	{(2S)-4-[(7P)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4R,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-1-[(3S)-2,2,3-trihydroxybutanoyl]piperazin-2-yl}acetonitrile
Systematic Name (OpenEye OEToolkits)	2-[(2~{S})-4-[7-(8-chloranylnaphthalen-1-yl)-8-fluoranyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1-[(3~{S})-2,2,3-tris(oxidanyl)butanoyl]piperazin-2-yl]ethanenitrile
Formula	C₃₅ H₃₇ Cl F N₇ O₅
Molecular Weight	690.164
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(O)C(O)(O)C(=O)N1CCN(CC1CC#N)c1nc(nc2c(F)c(ncc21)c1cccc2cccc(Cl)c21)OCC12CCCN2CCC1
SMILES	CACTVS	3.385	C[CH](O)C(O)(O)C(=O)N1CCN(C[CH]1CC#N)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67
SMILES	OpenEye OEToolkits	2.0.7	CC(C(C(=O)N1CCN(CC1CC#N)c2c3cnc(c(c3nc(n2)OCC45CCCN4CCC5)F)c6cccc7c6c(ccc7)Cl)(O)O)O
Canonical SMILES	CACTVS	3.385	C[C@H](O)C(O)(O)C(=O)N1CCN(C[C@@H]1CC#N)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H](C(C(=O)N1CCN(C[C@@H]1CC#N)c2c3cnc(c(c3nc(n2)OCC45CCCN4CCC5)F)c6cccc7c6c(ccc7)Cl)(O)O)O
InChI	InChI	1.06	InChI=1S/C35H37ClFN7O5/c1-21(45)35(47,48)32(46)44-17-16-42(19-23(44)10-13-38)31-25-18-39-29(24-8-2-6-22-7-3-9-26(36)27(22)24)28(37)30(25)40-33(41-31)49-20-34-11-4-14-43(34)15-5-12-34/h2-3,6-9,18,21,23,45,47-48H,4-5,10-12,14-17,19-20H2,1H3/t21-,23-/m0/s1
InChIKey	InChI	1.06	ODVFPOIDMRCQHU-GMAHTHKFSA-N

Related Resource References

Resource Name	Reference
PubChem	164885974

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