N-[(2R,3S)-1-[3-[[2-[3-chloro-1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonamide

C26H31ClN8O3S — CID 167483660

About N-[(2R,3S)-1-[3-[[2-[3-chloro-1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-[3-[[2-[3-chloro-1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonamide (PubChem CID 167483660) has the molecular formula C26H31ClN8O3S and a molecular weight of 571.11 g/mol. Its IUPAC name is N-[(2R,3S)-1-[3-[[2-[3-chloro-1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[3-[[2-[3-chloro-1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonamide
• PubChem CID: 167483660
• Molecular Formula: C26H31ClN8O3S
• Molecular Weight: 571.11 g/mol
• Exact Mass: 570.19
• IUPAC Name: N-[(2R,3S)-1-[3-[[2-[3-chloro-1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonamide
• SMILES: CC(C)c1ccc(N2C[C@H](NS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(-c4cn(CCO)nc4Cl)n3)cc12
• InChI: InChI=1S/C26H31ClN8O3S/c1-15(2)17-5-6-22(35-14-21(16(35)3)33-39(4,37)38)19-12-29-24(11-18(17)19)30-23-7-8-28-26(31-23)20-13-34(9-10-36)32-25(20)27/h5-8,11-13,15-16,21,33,36H,9-10,14H2,1-4H3,(H,28,29,30,31)/t16-,21+/m1/s1
• InChIKey: SZBLHEJHUIYVKM-IERDGZPVSA-N
• XLogP: 3.53
• TPSA: 138.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.11
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[3-[[2-[3-chloro-1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonamide?

The IUPAC name of N-[(2R,3S)-1-[3-[[2-[3-chloro-1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonamide (CID 167483660) is N-[(2R,3S)-1-[3-[[2-[3-chloro-1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonamide.

What is the SMILES notation for N-[(2R,3S)-1-[3-[[2-[3-chloro-1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonamide?

The canonical SMILES for N-[(2R,3S)-1-[3-[[2-[3-chloro-1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonamide is CC(C)c1ccc(N2C[C@H](NS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(-c4cn(CCO)nc4Cl)n3)cc12.

What is the InChIKey of N-[(2R,3S)-1-[3-[[2-[3-chloro-1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonamide?

The InChIKey is SZBLHEJHUIYVKM-IERDGZPVSA-N. The full InChI is InChI=1S/C26H31ClN8O3S/c1-15(2)17-5-6-22(35-14-21(16(35)3)33-39(4,37)38)19-12-29-24(11-18(17)19)30-23-7-8-28-26(31-23)20-13-34(9-10-36)32-25(20)27/h5-8,11-13,15-16,21,33,36H,9-10,14H2,1-4H3,(H,28,29,30,31)/t16-,21+/m1/s1.

What are the key properties of N-[(2R,3S)-1-[3-[[2-[3-chloro-1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonamide?

N-[(2R,3S)-1-[3-[[2-[3-chloro-1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonamide has a molecular weight of 571.11 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-[3-[[2-[3-chloro-1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonamide is sourced from PubChem (CID 167483660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).