4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[2-(2-propoxypropan-2-yl)pyrimidin-5-yl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one

C34H32ClN7O3 — CID 155756653

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

4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[2-(2-propoxypropan-2-yl)pyrimidin-5-yl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 155756653) has the molecular formula C34H32ClN7O3 and a molecular weight of 622.13 g/mol. Its IUPAC name is 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[2-(2-propoxypropan-2-yl)pyrimidin-5-yl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[2-(2-propoxypropan-2-yl)pyrimidin-5-yl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
• PubChem CID: 155756653
• Molecular Formula: C34H32ClN7O3
• Molecular Weight: 622.13 g/mol
• Exact Mass: 621.23
• IUPAC Name: 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[2-(2-propoxypropan-2-yl)pyrimidin-5-yl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
• SMILES: CCCOC(C)(C)c1ncc(-c2cccc3c(Cl)c([C@H](C)Nc4ncnc5[nH]ccc(=O)c45)n(-c4ccccc4)c(=O)c23)cn1
• InChI: InChI=1S/C34H32ClN7O3/c1-5-16-45-34(3,4)33-37-17-21(18-38-33)23-12-9-13-24-26(23)32(44)42(22-10-7-6-8-11-22)29(28(24)35)20(2)41-31-27-25(43)14-15-36-30(27)39-19-40-31/h6-15,17-20H,5,16H2,1-4H3,(H2,36,39,40,41,43)/t20-/m0/s1
• InChIKey: VKVWNKKVGNUCNL-FQEVSTJZSA-N
• XLogP: 6.57
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.13
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[2-(2-propoxypropan-2-yl)pyrimidin-5-yl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (CID 155756653) is 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[2-(2-propoxypropan-2-yl)pyrimidin-5-yl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.

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

The canonical SMILES for 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[2-(2-propoxypropan-2-yl)pyrimidin-5-yl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is CCCOC(C)(C)c1ncc(-c2cccc3c(Cl)c([C@H](C)Nc4ncnc5[nH]ccc(=O)c45)n(-c4ccccc4)c(=O)c23)cn1.

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

The InChIKey is VKVWNKKVGNUCNL-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H32ClN7O3/c1-5-16-45-34(3,4)33-37-17-21(18-38-33)23-12-9-13-24-26(23)32(44)42(22-10-7-6-8-11-22)29(28(24)35)20(2)41-31-27-25(43)14-15-36-30(27)39-19-40-31/h6-15,17-20H,5,16H2,1-4H3,(H2,36,39,40,41,43)/t20-/m0/s1.

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

4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[2-(2-propoxypropan-2-yl)pyrimidin-5-yl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 622.13 g/mol, XLogP of 6.57, 9 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-1-oxo-2-phenyl-8-[2-(2-propoxypropan-2-yl)pyrimidin-5-yl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 155756653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).