N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

C27H22ClN7O2 — CID 171500357

IUPACN-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)c(Cc3ccccc3)cc3cnc(Nc4cn(C)nc4Cl)nc32)c1
InChIInChI=1S/C27H22ClN7O2/c1-3-23(36)30-20-10-7-11-21(14-20)35-25-19(13-18(26(35)37)12-17-8-5-4-6-9-17)15-29-27(32-25)31-22-16-34(2)33-24(22)28/h3-11,13-16H,1,12H2,2H3,(H,30,36)(H,29,31,32)
InChIKeyBGMUKRSFSGYOMW-UHFFFAOYSA-N
MW511.97 g/mol
LogP4.63
Rot. Bonds7

About N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 171500357) has the molecular formula C27H22ClN7O2 and a molecular weight of 511.97 g/mol. Its IUPAC name is N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
PubChem CID171500357
Molecular FormulaC27H22ClN7O2
Molecular Weight511.97 g/mol
Exact Mass511.15
IUPAC NameN-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)c(Cc3ccccc3)cc3cnc(Nc4cn(C)nc4Cl)nc32)c1
InChIInChI=1S/C27H22ClN7O2/c1-3-23(36)30-20-10-7-11-21(14-20)35-25-19(13-18(26(35)37)12-17-8-5-4-6-9-17)15-29-27(32-25)31-22-16-34(2)33-24(22)28/h3-11,13-16H,1,12H2,2H3,(H,30,36)(H,29,31,32)
InChIKeyBGMUKRSFSGYOMW-UHFFFAOYSA-N
XLogP4.63
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
CID 165398764
N-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 148603954
N-[3-[2-[(2-methoxy-6-morpholin-4-yl-3-pyridinyl)amino]-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 171500407
8-(3-aminophenyl)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;N-[3-[6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 164988446
N-[3-[5-methyl-2-[[3-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 86303860
N-[3-[2-[(3-fluoro-1-methylpyrazol-4-yl)amino]-8-oxo-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
CID 165398779
(E)-N-[3-[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]but-2-enamide
CID 165398741
[3-(6-ethyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamic acid
CID 90373919
N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[(3-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281532
N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 90185982
N-[3-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 156715682
(E)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide
CID 156715624

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 171500357) is N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)c(Cc3ccccc3)cc3cnc(Nc4cn(C)nc4Cl)nc32)c1.
What is the InChIKey of N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The InChIKey is BGMUKRSFSGYOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O2/c1-3-23(36)30-20-10-7-11-21(14-20)35-25-19(13-18(26(35)37)12-17-8-5-4-6-9-17)15-29-27(32-25)31-22-16-34(2)33-24(22)28/h3-11,13-16H,1,12H2,2H3,(H,30,36)(H,29,31,32).
What are the key properties of N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 511.97 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 171500357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).