59U

6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

Created:	2015-08-27
Last modified:	2016-01-27

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1 entries where 59U is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	0
Bond Count	73
Aromatic Bond Count	18

2D diagram of 59U

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Chemical Component Summary
Name	6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
Systematic Name (OpenEye OEToolkits)	6-[2-chloranyl-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one
Formula	C₂₈ H₃₂ Cl N₇ O
Molecular Weight	518.053
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(ccc(c1cncc(C)n1)cc2Cl)C=5C(N(c4nc(NCCC3CCN(CC3)C)ncc4C=5)CC)=O
SMILES	CACTVS	3.385	CCN1C(=O)C(=Cc2cnc(NCCC3CCN(C)CC3)nc12)c4ccc(cc4Cl)c5cncc(C)n5
SMILES	OpenEye OEToolkits	1.9.2	CCN1c2c(cnc(n2)NCCC3CCN(CC3)C)C=C(C1=O)c4ccc(cc4Cl)c5cncc(n5)C
Canonical SMILES	CACTVS	3.385	CCN1C(=O)C(=Cc2cnc(NCCC3CCN(C)CC3)nc12)c4ccc(cc4Cl)c5cncc(C)n5
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCN1c2c(cnc(n2)NCCC3CCN(CC3)C)C=C(C1=O)c4ccc(cc4Cl)c5cncc(n5)C
InChI	InChI	1.03	InChI=1S/C28H32ClN7O/c1-4-36-26-21(16-32-28(34-26)31-10-7-19-8-11-35(3)12-9-19)13-23(27(36)37)22-6-5-20(14-24(22)29)25-17-30-15-18(2)33-25/h5-6,13-17,19H,4,7-12H2,1-3H3,(H,31,32,34)
InChIKey	InChI	1.03	RYCBSFIKWACFBY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3770186
PubChem	71557891
ChEMBL	CHEMBL3770186

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