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

C32H28ClN7O3 — CID 155756793

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

4-[[(1S)-1-[4-chloro-8-[5-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 155756793) has the molecular formula C32H28ClN7O3 and a molecular weight of 594.08 g/mol. Its IUPAC name is 4-[[(1S)-1-[4-chloro-8-[5-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[[(1S)-1-[4-chloro-8-[5-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
• PubChem CID: 155756793
• Molecular Formula: C32H28ClN7O3
• Molecular Weight: 594.08 g/mol
• Exact Mass: 593.19
• IUPAC Name: 4-[[(1S)-1-[4-chloro-8-[5-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
• SMILES: C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(-c3cnc(OC(C)(C)C)cn3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C32H28ClN7O3/c1-18(39-30-26-23(41)13-14-34-29(26)37-17-38-30)28-27(33)21-12-8-11-20(22-15-36-24(16-35-22)43-32(2,3)4)25(21)31(42)40(28)19-9-6-5-7-10-19/h5-18H,1-4H3,(H2,34,37,38,39,41)/t18-/m0/s1
• InChIKey: FJTFZPAMHBQBHU-SFHVURJKSA-N
• XLogP: 6.08
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.08
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[(1S)-1-[4-chloro-8-[5-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (CID 155756793) is 4-[[(1S)-1-[4-chloro-8-[5-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.

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

The canonical SMILES for 4-[[(1S)-1-[4-chloro-8-[5-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(-c3cnc(OC(C)(C)C)cn3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is FJTFZPAMHBQBHU-SFHVURJKSA-N. The full InChI is InChI=1S/C32H28ClN7O3/c1-18(39-30-26-23(41)13-14-34-29(26)37-17-38-30)28-27(33)21-12-8-11-20(22-15-36-24(16-35-22)43-32(2,3)4)25(21)31(42)40(28)19-9-6-5-7-10-19/h5-18H,1-4H3,(H2,34,37,38,39,41)/t18-/m0/s1.

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

4-[[(1S)-1-[4-chloro-8-[5-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 594.08 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-[4-chloro-8-[5-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 155756793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).