2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one

C22H17ClF2N4O — CID 151367866

IUPAC2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@H](Nc1ncc2ccc(=O)n(Cc3ccc(F)c(F)c3)c2n1)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClF2N4O/c1-13(15-3-6-17(23)7-4-15)27-22-26-11-16-5-9-20(30)29(21(16)28-22)12-14-2-8-18(24)19(25)10-14/h2-11,13H,12H2,1H3,(H,26,27,28)/t13-/m0/s1
InChIKeyOPUQQJAENSNFLB-ZDUSSCGKSA-N
MW426.85 g/mol
LogP4.94
Rot. Bonds5

About 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one

2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 151367866) has the molecular formula C22H17ClF2N4O and a molecular weight of 426.85 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID151367866
Molecular FormulaC22H17ClF2N4O
Molecular Weight426.85 g/mol
Exact Mass426.11
IUPAC Name2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@H](Nc1ncc2ccc(=O)n(Cc3ccc(F)c(F)c3)c2n1)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClF2N4O/c1-13(15-3-6-17(23)7-4-15)27-22-26-11-16-5-9-20(30)29(21(16)28-22)12-14-2-8-18(24)19(25)10-14/h2-11,13H,12H2,1H3,(H,26,27,28)/t13-/m0/s1
InChIKeyOPUQQJAENSNFLB-ZDUSSCGKSA-N
XLogP4.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-(cyclopropylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 150995646
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one
CID 151203060
methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate
CID 150217004
2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one
CID 150961435
8-ethyl-2-[[(1S)-1-[4-[[(2R)-2-propan-2-yl-4-prop-1-enylpiperazin-1-yl]methyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 175513346
8-ethyl-2-[[(1S)-1-[4-[[(2S)-2-propan-2-yl-4-prop-1-enylpiperazin-1-yl]methyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 175513361
N-cyclohexyl-4-[(1S)-1-[[8-(2,2-dimethylpropyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]benzamide
CID 150812735
2-anilino-8-[(3-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18374901
2-[(4-chlorophenyl)methylamino]-8-[(2Z)-2-ethenyl-3-fluoropenta-2,4-dienyl]pyrido[2,3-d]pyrimidin-7-one
CID 153366451
N-[1-(4-chlorophenyl)ethyl]-3-[3-[(4-fluorophenyl)methyl]-6-methylimidazo[4,5-b]pyridin-2-yl]propanamide
CID 174235355
8-[(1S)-1-cyclopropylethyl]-2-[[(1S)-1-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;methane
CID 158285722
2-anilino-8-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18374812

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 151367866) is 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is C[C@H](Nc1ncc2ccc(=O)n(Cc3ccc(F)c(F)c3)c2n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is OPUQQJAENSNFLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17ClF2N4O/c1-13(15-3-6-17(23)7-4-15)27-22-26-11-16-5-9-20(30)29(21(16)28-22)12-14-2-8-18(24)19(25)10-14/h2-11,13H,12H2,1H3,(H,26,27,28)/t13-/m0/s1.
What are the key properties of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 426.85 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 151367866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).