8-(6-methoxy-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

C29H24N6O2S — CID 71235923

About 8-(6-methoxy-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

8-(6-methoxy-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (PubChem CID 71235923) has the molecular formula C29H24N6O2S and a molecular weight of 520.62 g/mol. Its IUPAC name is 8-(6-methoxy-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-(6-methoxy-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
• PubChem CID: 71235923
• Molecular Formula: C29H24N6O2S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.17
• IUPAC Name: 8-(6-methoxy-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
• SMILES: COc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5scnc45)n(-c4ccccc4)c(=O)c23)cc1C
• InChI: InChI=1S/C29H24N6O2S/c1-17-12-20(14-30-27(17)37-3)22-11-7-8-19-13-23(35(29(36)24(19)22)21-9-5-4-6-10-21)18(2)34-26-25-28(32-15-31-26)38-16-33-25/h4-16,18H,1-3H3,(H,31,32,34)/t18-/m0/s1
• InChIKey: YWVVPWXHUPPJMR-SFHVURJKSA-N
• XLogP: 5.94
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(6-methoxy-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?

The IUPAC name of 8-(6-methoxy-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (CID 71235923) is 8-(6-methoxy-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.

What is the SMILES notation for 8-(6-methoxy-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?

The canonical SMILES for 8-(6-methoxy-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is COc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5scnc45)n(-c4ccccc4)c(=O)c23)cc1C.

What is the InChIKey of 8-(6-methoxy-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?

The InChIKey is YWVVPWXHUPPJMR-SFHVURJKSA-N. The full InChI is InChI=1S/C29H24N6O2S/c1-17-12-20(14-30-27(17)37-3)22-11-7-8-19-13-23(35(29(36)24(19)22)21-9-5-4-6-10-21)18(2)34-26-25-28(32-15-31-26)38-16-33-25/h4-16,18H,1-3H3,(H,31,32,34)/t18-/m0/s1.

What are the key properties of 8-(6-methoxy-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?

8-(6-methoxy-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 520.62 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-methoxy-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 71235923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).