04K

2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one

Created:	2010-11-09
Last modified:	2011-06-04

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1 entries where 04K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	0
Bond Count	66
Aromatic Bond Count	18

2D diagram of 04K

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Chemical Component Summary
Name	2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
Systematic Name (OpenEye OEToolkits)	2-[[4-(2-diethylaminoethyloxy)phenyl]amino]-6-(4-fluorophenoxy)-8-methyl-pyrido[2,3-d]pyrimidin-7-one
Formula	C₂₆ H₂₈ F N₅ O₃
Molecular Weight	477.531
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc4ccc(OC3=Cc1c(nc(nc1)Nc2ccc(OCCN(CC)CC)cc2)N(C3=O)C)cc4
SMILES	CACTVS	3.370	CCN(CC)CCOc1ccc(Nc2ncc3C=C(Oc4ccc(F)cc4)C(=O)N(C)c3n2)cc1
SMILES	OpenEye OEToolkits	1.7.0	CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4)F)C
Canonical SMILES	CACTVS	3.370	CCN(CC)CCOc1ccc(Nc2ncc3C=C(Oc4ccc(F)cc4)C(=O)N(C)c3n2)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4)F)C
InChI	InChI	1.03	InChI=1S/C26H28FN5O3/c1-4-32(5-2)14-15-34-21-12-8-20(9-13-21)29-26-28-17-18-16-23(25(33)31(3)24(18)30-26)35-22-10-6-19(27)7-11-22/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,28,29,30)
InChIKey	InChI	1.03	PAJOHXKWGHBVDS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	20626966

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