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

C31H22Cl2N8O3 — CID 157297658

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

4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one;8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 157297658) has the molecular formula C31H22Cl2N8O3 and a molecular weight of 625.48 g/mol. Its IUPAC name is 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one;8H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one;8H-pyrido[2,3-d]pyrimidin-5-one
• PubChem CID: 157297658
• Molecular Formula: C31H22Cl2N8O3
• Molecular Weight: 625.48 g/mol
• Exact Mass: 624.12
• IUPAC Name: 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one;8H-pyrido[2,3-d]pyrimidin-5-one
• SMILES: C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(Cl)c2c(=O)n1-c1ccccc1.O=c1cc[nH]c2ncncc12
• InChI: InChI=1S/C24H17Cl2N5O2.C7H5N3O/c1-13(30-23-19-17(32)10-11-27-22(19)28-12-29-23)21-20(26)15-8-5-9-16(25)18(15)24(33)31(21)14-6-3-2-4-7-14;11-6-1-2-9-7-5(6)3-8-4-10-7/h2-13H,1H3,(H2,27,28,29,30,32);1-4H,(H,8,9,10,11)/t13-;/m0./s1
• InChIKey: BBNIKVWDDWNWQF-ZOWNYOTGSA-N
• XLogP: 5.42
• TPSA: 151.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.48
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one;8H-pyrido[2,3-d]pyrimidin-5-one?

The IUPAC name of 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one;8H-pyrido[2,3-d]pyrimidin-5-one (CID 157297658) is 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one;8H-pyrido[2,3-d]pyrimidin-5-one.

What is the SMILES notation for 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one;8H-pyrido[2,3-d]pyrimidin-5-one?

The canonical SMILES for 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one;8H-pyrido[2,3-d]pyrimidin-5-one is C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(Cl)c2c(=O)n1-c1ccccc1.O=c1cc[nH]c2ncncc12.

What is the InChIKey of 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one;8H-pyrido[2,3-d]pyrimidin-5-one?

The InChIKey is BBNIKVWDDWNWQF-ZOWNYOTGSA-N. The full InChI is InChI=1S/C24H17Cl2N5O2.C7H5N3O/c1-13(30-23-19-17(32)10-11-27-22(19)28-12-29-23)21-20(26)15-8-5-9-16(25)18(15)24(33)31(21)14-6-3-2-4-7-14;11-6-1-2-9-7-5(6)3-8-4-10-7/h2-13H,1H3,(H2,27,28,29,30,32);1-4H,(H,8,9,10,11)/t13-;/m0./s1.

What are the key properties of 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one;8H-pyrido[2,3-d]pyrimidin-5-one?

4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one;8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 625.48 g/mol, XLogP of 5.42, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one;8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 157297658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).