8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[(3S)-3-methyl-1,4-oxazepan-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine

C28H38N6O3S — CID 156802341

About 8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[(3S)-3-methyl-1,4-oxazepan-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine

8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[(3S)-3-methyl-1,4-oxazepan-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 156802341) has the molecular formula C28H38N6O3S and a molecular weight of 538.72 g/mol. Its IUPAC name is 8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[(3S)-3-methyl-1,4-oxazepan-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine.

Molecular Properties

• Compound Name: 8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[(3S)-3-methyl-1,4-oxazepan-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine
• PubChem CID: 156802341
• Molecular Formula: C28H38N6O3S
• Molecular Weight: 538.72 g/mol
• Exact Mass: 538.27
• IUPAC Name: 8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[(3S)-3-methyl-1,4-oxazepan-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine
• SMILES: CC(C)c1ccc(N2C[C@@H](CS(C)(=O)=O)[C@@H]2C)c2cnc(Nc3ccnc(N4CCCOC[C@@H]4C)n3)cc12
• InChI: InChI=1S/C28H38N6O3S/c1-18(2)22-7-8-25(34-15-21(20(34)4)17-38(5,35)36)24-14-30-27(13-23(22)24)31-26-9-10-29-28(32-26)33-11-6-12-37-16-19(33)3/h7-10,13-14,18-21H,6,11-12,15-17H2,1-5H3,(H,29,30,31,32)/t19-,20-,21-/m0/s1
• InChIKey: YDIIRBRXEJHGHL-ACRUOGEOSA-N
• XLogP: 4.38
• TPSA: 100.55 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	538.72
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[(3S)-3-methyl-1,4-oxazepan-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine?

The IUPAC name of 8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[(3S)-3-methyl-1,4-oxazepan-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine (CID 156802341) is 8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[(3S)-3-methyl-1,4-oxazepan-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine.

What is the SMILES notation for 8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[(3S)-3-methyl-1,4-oxazepan-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine?

The canonical SMILES for 8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[(3S)-3-methyl-1,4-oxazepan-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine is CC(C)c1ccc(N2C[C@@H](CS(C)(=O)=O)[C@@H]2C)c2cnc(Nc3ccnc(N4CCCOC[C@@H]4C)n3)cc12.

What is the InChIKey of 8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[(3S)-3-methyl-1,4-oxazepan-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine?

The InChIKey is YDIIRBRXEJHGHL-ACRUOGEOSA-N. The full InChI is InChI=1S/C28H38N6O3S/c1-18(2)22-7-8-25(34-15-21(20(34)4)17-38(5,35)36)24-14-30-27(13-23(22)24)31-26-9-10-29-28(32-26)33-11-6-12-37-16-19(33)3/h7-10,13-14,18-21H,6,11-12,15-17H2,1-5H3,(H,29,30,31,32)/t19-,20-,21-/m0/s1.

What are the key properties of 8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[(3S)-3-methyl-1,4-oxazepan-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine?

8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[(3S)-3-methyl-1,4-oxazepan-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine has a molecular weight of 538.72 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[(3S)-3-methyl-1,4-oxazepan-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine is sourced from PubChem (CID 156802341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).