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]methyl]methanesulfonamide

C27H33ClN8O3S — CID 171773761

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]methyl]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]methyl]methanesulfonamide (PubChem CID 171773761) has the molecular formula C27H33ClN8O3S and a molecular weight of 585.13 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]methyl]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]methyl]methanesulfonamide
• PubChem CID: 171773761
• Molecular Formula: C27H33ClN8O3S
• Molecular Weight: 585.13 g/mol
• Exact Mass: 584.21
• 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]methyl]methanesulfonamide
• SMILES: CC(C)c1ccc(N2C[C@@H](CNS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(-c4cn(CCO)nc4Cl)n3)cc12
• InChI: InChI=1S/C27H33ClN8O3S/c1-16(2)19-5-6-23(36-14-18(17(36)3)12-31-40(4,38)39)21-13-30-25(11-20(19)21)32-24-7-8-29-27(33-24)22-15-35(9-10-37)34-26(22)28/h5-8,11,13,15-18,31,37H,9-10,12,14H2,1-4H3,(H,29,30,32,33)/t17-,18-/m1/s1
• InChIKey: VWQQJRYHQHHFNH-QZTJIDSGSA-N
• XLogP: 3.77
• TPSA: 138.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.13
LogP ≤ 5	3.77
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]methyl]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]methyl]methanesulfonamide (CID 171773761) 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]methyl]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]methyl]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]methyl]methanesulfonamide is CC(C)c1ccc(N2C[C@@H](CNS(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]methyl]methanesulfonamide?

The InChIKey is VWQQJRYHQHHFNH-QZTJIDSGSA-N. The full InChI is InChI=1S/C27H33ClN8O3S/c1-16(2)19-5-6-23(36-14-18(17(36)3)12-31-40(4,38)39)21-13-30-25(11-20(19)21)32-24-7-8-29-27(33-24)22-15-35(9-10-37)34-26(22)28/h5-8,11,13,15-18,31,37H,9-10,12,14H2,1-4H3,(H,29,30,32,33)/t17-,18-/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]methyl]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]methyl]methanesulfonamide has a molecular weight of 585.13 g/mol, XLogP of 3.77, 10 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]methyl]methanesulfonamide is sourced from PubChem (CID 171773761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).