8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-[2-(1-pyridin-2-ylsulfonylpyrazol-4-yl)pyrimidin-4-yl]isoquinolin-3-amine

C29H30N8O4S2 — CID 170049145

About 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-[2-(1-pyridin-2-ylsulfonylpyrazol-4-yl)pyrimidin-4-yl]isoquinolin-3-amine

8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-[2-(1-pyridin-2-ylsulfonylpyrazol-4-yl)pyrimidin-4-yl]isoquinolin-3-amine (PubChem CID 170049145) has the molecular formula C29H30N8O4S2 and a molecular weight of 618.75 g/mol. Its IUPAC name is 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-[2-(1-pyridin-2-ylsulfonylpyrazol-4-yl)pyrimidin-4-yl]isoquinolin-3-amine.

Molecular Properties

• Compound Name: 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-[2-(1-pyridin-2-ylsulfonylpyrazol-4-yl)pyrimidin-4-yl]isoquinolin-3-amine
• PubChem CID: 170049145
• Molecular Formula: C29H30N8O4S2
• Molecular Weight: 618.75 g/mol
• Exact Mass: 618.18
• IUPAC Name: 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-[2-(1-pyridin-2-ylsulfonylpyrazol-4-yl)pyrimidin-4-yl]isoquinolin-3-amine
• SMILES: CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)c5ccccn5)c4)n3)cc12
• InChI: InChI=1S/C29H30N8O4S2/c1-19(2)22-7-8-25(36-15-20(16-36)18-42(3,38)39)24-14-32-27(12-23(22)24)34-26-9-11-31-29(35-26)21-13-33-37(17-21)43(40,41)28-6-4-5-10-30-28/h4-14,17,19-20H,15-16,18H2,1-3H3,(H,31,32,34,35)
• InChIKey: SUUNBAZSEWGPQP-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 152.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.75
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-[2-(1-pyridin-2-ylsulfonylpyrazol-4-yl)pyrimidin-4-yl]isoquinolin-3-amine?

The IUPAC name of 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-[2-(1-pyridin-2-ylsulfonylpyrazol-4-yl)pyrimidin-4-yl]isoquinolin-3-amine (CID 170049145) is 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-[2-(1-pyridin-2-ylsulfonylpyrazol-4-yl)pyrimidin-4-yl]isoquinolin-3-amine.

What is the SMILES notation for 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-[2-(1-pyridin-2-ylsulfonylpyrazol-4-yl)pyrimidin-4-yl]isoquinolin-3-amine?

The canonical SMILES for 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-[2-(1-pyridin-2-ylsulfonylpyrazol-4-yl)pyrimidin-4-yl]isoquinolin-3-amine is CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)c5ccccn5)c4)n3)cc12.

What is the InChIKey of 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-[2-(1-pyridin-2-ylsulfonylpyrazol-4-yl)pyrimidin-4-yl]isoquinolin-3-amine?

The InChIKey is SUUNBAZSEWGPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O4S2/c1-19(2)22-7-8-25(36-15-20(16-36)18-42(3,38)39)24-14-32-27(12-23(22)24)34-26-9-11-31-29(35-26)21-13-33-37(17-21)43(40,41)28-6-4-5-10-30-28/h4-14,17,19-20H,15-16,18H2,1-3H3,(H,31,32,34,35).

What are the key properties of 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-[2-(1-pyridin-2-ylsulfonylpyrazol-4-yl)pyrimidin-4-yl]isoquinolin-3-amine?

8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-[2-(1-pyridin-2-ylsulfonylpyrazol-4-yl)pyrimidin-4-yl]isoquinolin-3-amine has a molecular weight of 618.75 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-[2-(1-pyridin-2-ylsulfonylpyrazol-4-yl)pyrimidin-4-yl]isoquinolin-3-amine is sourced from PubChem (CID 170049145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).