N-[1-[3-[[2-(3-fluoro-4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]methanesulfonamide

C26H34FN7O3S — CID 170049069

About N-[1-[3-[[2-(3-fluoro-4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]methanesulfonamide

N-[1-[3-[[2-(3-fluoro-4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]methanesulfonamide (PubChem CID 170049069) has the molecular formula C26H34FN7O3S and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[1-[3-[[2-(3-fluoro-4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[3-[[2-(3-fluoro-4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]methanesulfonamide
• PubChem CID: 170049069
• Molecular Formula: C26H34FN7O3S
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.24
• IUPAC Name: N-[1-[3-[[2-(3-fluoro-4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]methanesulfonamide
• SMILES: CC(C)c1ccc(N2CC(NS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CCC(C)(O)C(F)C4)n3)cc12
• InChI: InChI=1S/C26H34FN7O3S/c1-16(2)18-5-6-21(34-13-17(14-34)32-38(4,36)37)20-12-29-24(11-19(18)20)30-23-7-9-28-25(31-23)33-10-8-26(3,35)22(27)15-33/h5-7,9,11-12,16-17,22,32,35H,8,10,13-15H2,1-4H3,(H,28,29,30,31)
• InChIKey: MWXZDHXQBYJACR-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[2-(3-fluoro-4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]methanesulfonamide?

The IUPAC name of N-[1-[3-[[2-(3-fluoro-4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]methanesulfonamide (CID 170049069) is N-[1-[3-[[2-(3-fluoro-4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]methanesulfonamide.

What is the SMILES notation for N-[1-[3-[[2-(3-fluoro-4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]methanesulfonamide?

The canonical SMILES for N-[1-[3-[[2-(3-fluoro-4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]methanesulfonamide is CC(C)c1ccc(N2CC(NS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CCC(C)(O)C(F)C4)n3)cc12.

What is the InChIKey of N-[1-[3-[[2-(3-fluoro-4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]methanesulfonamide?

The InChIKey is MWXZDHXQBYJACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN7O3S/c1-16(2)18-5-6-21(34-13-17(14-34)32-38(4,36)37)20-12-29-24(11-19(18)20)30-23-7-9-28-25(31-23)33-10-8-26(3,35)22(27)15-33/h5-7,9,11-12,16-17,22,32,35H,8,10,13-15H2,1-4H3,(H,28,29,30,31).

What are the key properties of N-[1-[3-[[2-(3-fluoro-4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]methanesulfonamide?

N-[1-[3-[[2-(3-fluoro-4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]methanesulfonamide has a molecular weight of 543.67 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[[2-(3-fluoro-4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]methanesulfonamide is sourced from PubChem (CID 170049069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).