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

C33H28ClN7O3 — CID 155756888

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

4-[[(1S)-1-[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 155756888) has the molecular formula C33H28ClN7O3 and a molecular weight of 606.09 g/mol. Its IUPAC name is 4-[[(1S)-1-[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-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-(2-morpholin-4-yl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
• PubChem CID: 155756888
• Molecular Formula: C33H28ClN7O3
• Molecular Weight: 606.09 g/mol
• Exact Mass: 605.19
• IUPAC Name: 4-[[(1S)-1-[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-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(-c3ccnc(N4CCOCC4)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C33H28ClN7O3/c1-20(39-32-28-25(42)11-13-36-31(28)37-19-38-32)30-29(34)24-9-5-8-23(27(24)33(43)41(30)22-6-3-2-4-7-22)21-10-12-35-26(18-21)40-14-16-44-17-15-40/h2-13,18-20H,14-17H2,1H3,(H2,36,37,38,39,42)/t20-/m0/s1
• InChIKey: DCFIDNLMNZLWIZ-FQEVSTJZSA-N
• XLogP: 5.35
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.09
LogP ≤ 5	5.35
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-(2-morpholin-4-yl-4-pyridinyl)-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-(2-morpholin-4-yl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (CID 155756888) is 4-[[(1S)-1-[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-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-(2-morpholin-4-yl-4-pyridinyl)-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-(2-morpholin-4-yl-4-pyridinyl)-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(-c3ccnc(N4CCOCC4)c3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is DCFIDNLMNZLWIZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H28ClN7O3/c1-20(39-32-28-25(42)11-13-36-31(28)37-19-38-32)30-29(34)24-9-5-8-23(27(24)33(43)41(30)22-6-3-2-4-7-22)21-10-12-35-26(18-21)40-14-16-44-17-15-40/h2-13,18-20H,14-17H2,1H3,(H2,36,37,38,39,42)/t20-/m0/s1.

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

4-[[(1S)-1-[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 606.09 g/mol, XLogP of 5.35, 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-(2-morpholin-4-yl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 155756888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).