N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-2-cyanoacetamide

C27H25ClN6O4 — CID 91754622

IUPACN-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-2-cyanoacetamide
SMILESCNc1ncc2cc(-c3cc(OC)cc(OC)c3Cl)c(=O)n(CCc3ccc(NC(=O)CC#N)cc3)c2n1
InChIInChI=1S/C27H25ClN6O4/c1-30-27-31-15-17-12-21(20-13-19(37-2)14-22(38-3)24(20)28)26(36)34(25(17)33-27)11-9-16-4-6-18(7-5-16)32-23(35)8-10-29/h4-7,12-15H,8-9,11H2,1-3H3,(H,32,35)(H,30,31,33)
InChIKeyHMIZGKIUVIPSKI-UHFFFAOYSA-N
MW532.99 g/mol
LogP4.27
Rot. Bonds9

About N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-2-cyanoacetamide

N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-2-cyanoacetamide (PubChem CID 91754622) has the molecular formula C27H25ClN6O4 and a molecular weight of 532.99 g/mol. Its IUPAC name is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-2-cyanoacetamide
PubChem CID91754622
Molecular FormulaC27H25ClN6O4
Molecular Weight532.99 g/mol
Exact Mass532.16
IUPAC NameN-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-2-cyanoacetamide
SMILESCNc1ncc2cc(-c3cc(OC)cc(OC)c3Cl)c(=O)n(CCc3ccc(NC(=O)CC#N)cc3)c2n1
InChIInChI=1S/C27H25ClN6O4/c1-30-27-31-15-17-12-21(20-13-19(37-2)14-22(38-3)24(20)28)26(36)34(25(17)33-27)11-9-16-4-6-18(7-5-16)32-23(35)8-10-29/h4-7,12-15H,8-9,11H2,1-3H3,(H,32,35)(H,30,31,33)
InChIKeyHMIZGKIUVIPSKI-UHFFFAOYSA-N
XLogP4.27
TPSA131.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.99
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-2-cyanoacetamide with MolForge

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Related Compounds

N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
CID 86292512
6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-[2-(methylamino)-4-pyridinyl]ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 144744068
N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]acetamide
CID 163767680
N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[(1-methylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
CID 86292907
N-[5-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]pyrazin-2-yl]prop-2-enamide
CID 86291934
N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide
CID 118296033
(E)-2-cyano-N-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]but-2-enamide
CID 145194074
N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]prop-2-enamide
CID 86294621
N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
CID 86294414
N-[1-[2-[2-anilino-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide
CID 118295932
tert-butyl N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]carbamate
CID 131747643
N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide
CID 118295920

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-2-cyanoacetamide?
The IUPAC name of N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-2-cyanoacetamide (CID 91754622) is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-2-cyanoacetamide?
The canonical SMILES for N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-2-cyanoacetamide is CNc1ncc2cc(-c3cc(OC)cc(OC)c3Cl)c(=O)n(CCc3ccc(NC(=O)CC#N)cc3)c2n1.
What is the InChIKey of N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-2-cyanoacetamide?
The InChIKey is HMIZGKIUVIPSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O4/c1-30-27-31-15-17-12-21(20-13-19(37-2)14-22(38-3)24(20)28)26(36)34(25(17)33-27)11-9-16-4-6-18(7-5-16)32-23(35)8-10-29/h4-7,12-15H,8-9,11H2,1-3H3,(H,32,35)(H,30,31,33).
What are the key properties of N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-2-cyanoacetamide?
N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-2-cyanoacetamide has a molecular weight of 532.99 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-2-cyanoacetamide is sourced from PubChem (CID 91754622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).