2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-4-oxo-1,3-dihydroisoquinolin-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide

C29H33ClN6O5 — CID 175637171

About 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-4-oxo-1,3-dihydroisoquinolin-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide

2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-4-oxo-1,3-dihydroisoquinolin-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide (PubChem CID 175637171) has the molecular formula C29H33ClN6O5 and a molecular weight of 581.07 g/mol. Its IUPAC name is 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-4-oxo-1,3-dihydroisoquinolin-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-4-oxo-1,3-dihydroisoquinolin-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide
• PubChem CID: 175637171
• Molecular Formula: C29H33ClN6O5
• Molecular Weight: 581.07 g/mol
• Exact Mass: 580.22
• IUPAC Name: 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-4-oxo-1,3-dihydroisoquinolin-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide
• SMILES: COc1cccc([C@@H](CO)NC(=O)CN2CC(=O)c3cc(-c4nc(NC5CCOCC5)ncc4Cl)ccc3C2C)n1
• InChI: InChI=1S/C29H33ClN6O5/c1-17-20-7-6-18(28-22(30)13-31-29(35-28)32-19-8-10-41-11-9-19)12-21(20)25(38)14-36(17)15-26(39)33-24(16-37)23-4-3-5-27(34-23)40-2/h3-7,12-13,17,19,24,37H,8-11,14-16H2,1-2H3,(H,33,39)(H,31,32,35)/t17?,24-/m1/s1
• InChIKey: HBAAIBUUWAXJMC-FZYLFJGDSA-N
• XLogP: 3.20
• TPSA: 138.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.07
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-4-oxo-1,3-dihydroisoquinolin-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide?

The IUPAC name of 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-4-oxo-1,3-dihydroisoquinolin-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide (CID 175637171) is 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-4-oxo-1,3-dihydroisoquinolin-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide.

What is the SMILES notation for 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-4-oxo-1,3-dihydroisoquinolin-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide?

The canonical SMILES for 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-4-oxo-1,3-dihydroisoquinolin-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide is COc1cccc([C@@H](CO)NC(=O)CN2CC(=O)c3cc(-c4nc(NC5CCOCC5)ncc4Cl)ccc3C2C)n1.

What is the InChIKey of 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-4-oxo-1,3-dihydroisoquinolin-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide?

The InChIKey is HBAAIBUUWAXJMC-FZYLFJGDSA-N. The full InChI is InChI=1S/C29H33ClN6O5/c1-17-20-7-6-18(28-22(30)13-31-29(35-28)32-19-8-10-41-11-9-19)12-21(20)25(38)14-36(17)15-26(39)33-24(16-37)23-4-3-5-27(34-23)40-2/h3-7,12-13,17,19,24,37H,8-11,14-16H2,1-2H3,(H,33,39)(H,31,32,35)/t17?,24-/m1/s1.

What are the key properties of 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-4-oxo-1,3-dihydroisoquinolin-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide?

2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-4-oxo-1,3-dihydroisoquinolin-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide has a molecular weight of 581.07 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-4-oxo-1,3-dihydroisoquinolin-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide is sourced from PubChem (CID 175637171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).