3J5

2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one

Created:	2014-08-22
Last modified:	2015-05-13

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1 entries where 3J5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	1
Bond Count	67
Aromatic Bond Count	18

2D diagram of 3J5

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Chemical Component Summary
Name	2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one
Systematic Name (OpenEye OEToolkits)	2-[4-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methyl-pyridin-3-yl]phenyl]-8-(hydroxymethyl)-3H-quinazolin-4-one
Formula	C₂₇ H₂₉ N₅ O₂
Molecular Weight	455.551
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c5cccc(c5N=C(N1)c2ccc(cc2)c3c(cc(nc3)N4CC(N(C)CC4)C)C)CO
SMILES	CACTVS	3.385	C[CH]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5CCN(C(C5)C)C
Canonical SMILES	CACTVS	3.385	C[C@H]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5CCN([C@H](C5)C)C
InChI	InChI	1.03	InChI=1S/C27H29N5O2/c1-17-13-24(32-12-11-31(3)18(2)15-32)28-14-23(17)19-7-9-20(10-8-19)26-29-25-21(16-33)5-4-6-22(25)27(34)30-26/h4-10,13-14,18,33H,11-12,15-16H2,1-3H3,(H,29,30,34)/t18-/m0/s1
InChIKey	InChI	1.03	CFSYLGXBPQXCCL-SFHVURJKSA-N

Related Resource References

Resource Name	Reference
PubChem	135566983, 91754959

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