4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one

C24H17ClFN5O2 — CID 134427686

IUPAC4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]cc(F)c(=O)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H17ClFN5O2/c1-13(30-23-20-21(32)17(26)11-27-22(20)28-12-29-23)18-10-14-6-5-9-16(25)19(14)24(33)31(18)15-7-3-2-4-8-15/h2-13H,1H3,(H2,27,28,29,30,32)/t13-/m0/s1
InChIKeyAUCUECQCKUQDGE-ZDUSSCGKSA-N
MW461.88 g/mol
LogP4.59
Rot. Bonds4

About 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one

4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 134427686) has the molecular formula C24H17ClFN5O2 and a molecular weight of 461.88 g/mol. Its IUPAC name is 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one
PubChem CID134427686
Molecular FormulaC24H17ClFN5O2
Molecular Weight461.88 g/mol
Exact Mass461.11
IUPAC Name4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]cc(F)c(=O)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H17ClFN5O2/c1-13(30-23-20-21(32)17(26)11-27-22(20)28-12-29-23)18-10-14-6-5-9-16(25)19(14)24(33)31(18)15-7-3-2-4-8-15/h2-13H,1H3,(H2,27,28,29,30,32)/t13-/m0/s1
InChIKeyAUCUECQCKUQDGE-ZDUSSCGKSA-N
XLogP4.59
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-Diamino-6-{[(1s)-1-(5-Chloro-4-Oxo-3-Phenyl-3,4-Dihydroquinazolin-2-Yl)ethyl]amino}pyrimidine-5-Carbonitrile
CID 76286865
2,4-Bis(Azanyl)-6-[[(1~{s})-1-[5-Chloranyl-3-(5-Fluoranyl-4-Methyl-Pyridin-3-Yl)-4-Oxidanylidene-Quinazolin-2-Yl]ethyl]amino]pyrimidine-5-Carbonitrile
CID 86762886
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 39
CID 5327886
Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-(2,6-dichlorophenyl)-2-((4-fluorophenyl)amino)-8-methyl-
CID 5330524
Frax486
CID 68060125
6-(2,6-Dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-5-one
CID 71543379
6-(2,6-Dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 71555192
8-Cyclopropyl-6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 71555194
4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71657825
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285654
5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 76285661
2-[(1S)-1-[[6-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 76287568

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one (CID 134427686) is 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one is C[C@H](Nc1ncnc2[nH]cc(F)c(=O)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is AUCUECQCKUQDGE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H17ClFN5O2/c1-13(30-23-20-21(32)17(26)11-27-22(20)28-12-29-23)18-10-14-6-5-9-16(25)19(14)24(33)31(18)15-7-3-2-4-8-15/h2-13H,1H3,(H2,27,28,29,30,32)/t13-/m0/s1.
What are the key properties of 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one?
4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 461.88 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 134427686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).