3NV

4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine

Created:	2010-07-09
Last modified:	2020-06-05

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1 entries where 3NV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	18

2D diagram of 3NV

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Chemical Component Summary
Name	4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine
Synonyms	4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(piperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine
Systematic Name (OpenEye OEToolkits)	4-(5-chloro-3-propan-2-yl-1H-pyrazol-4-yl)-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine
Formula	C₁₉ H₂₃ Cl N₈
Molecular Weight	398.893
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4c(c1nc(ncc1)Nc3ncc(N2CCNCC2)cc3)c(nn4)C(C)C
SMILES	CACTVS	3.370	CC(C)c1n[nH]c(Cl)c1c2ccnc(Nc3ccc(cn3)N4CCNCC4)n2
SMILES	OpenEye OEToolkits	1.7.0	CC(C)c1c(c([nH]n1)Cl)c2ccnc(n2)Nc3ccc(cn3)N4CCNCC4
Canonical SMILES	CACTVS	3.370	CC(C)c1n[nH]c(Cl)c1c2ccnc(Nc3ccc(cn3)N4CCNCC4)n2
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(C)c1c(c([nH]n1)Cl)c2ccnc(n2)Nc3ccc(cn3)N4CCNCC4
InChI	InChI	1.03	InChI=1S/C19H23ClN8/c1-12(2)17-16(18(20)27-26-17)14-5-6-22-19(24-14)25-15-4-3-13(11-23-15)28-9-7-21-8-10-28/h3-6,11-12,21H,7-10H2,1-2H3,(H,26,27)(H,22,23,24,25)
InChIKey	InChI	1.03	ZGJLAVYYTJNBMN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	49800100
ChEMBL	CHEMBL1230170

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