N-[1-[3-[[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide

C26H31ClN8O2S — CID 169186524

About N-[1-[3-[[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide

N-[1-[3-[[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide (PubChem CID 169186524) has the molecular formula C26H31ClN8O2S and a molecular weight of 555.11 g/mol. Its IUPAC name is N-[1-[3-[[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[3-[[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide
• PubChem CID: 169186524
• Molecular Formula: C26H31ClN8O2S
• Molecular Weight: 555.11 g/mol
• Exact Mass: 554.20
• IUPAC Name: N-[1-[3-[[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide
• SMILES: Cc1nn(C)c(Cl)c1-c1nccc(Nc2cc3c(C(C)C)ccc(N4CC(N(C)S(C)(=O)=O)C4)c3cn2)n1
• InChI: InChI=1S/C26H31ClN8O2S/c1-15(2)18-7-8-21(35-13-17(14-35)34(5)38(6,36)37)20-12-29-23(11-19(18)20)30-22-9-10-28-26(31-22)24-16(3)32-33(4)25(24)27/h7-12,15,17H,13-14H2,1-6H3,(H,28,29,30,31)
• InChIKey: GREBITHEJSSOKI-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 109.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.11
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[1-[3-[[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide (CID 169186524) is N-[1-[3-[[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[1-[3-[[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[1-[3-[[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide is Cc1nn(C)c(Cl)c1-c1nccc(Nc2cc3c(C(C)C)ccc(N4CC(N(C)S(C)(=O)=O)C4)c3cn2)n1.

What is the InChIKey of N-[1-[3-[[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide?

The InChIKey is GREBITHEJSSOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN8O2S/c1-15(2)18-7-8-21(35-13-17(14-35)34(5)38(6,36)37)20-12-29-23(11-19(18)20)30-22-9-10-28-26(31-22)24-16(3)32-33(4)25(24)27/h7-12,15,17H,13-14H2,1-6H3,(H,28,29,30,31).

What are the key properties of N-[1-[3-[[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide?

N-[1-[3-[[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide has a molecular weight of 555.11 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 169186524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).