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

C28H33N7O3S — CID 167483699

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

8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 167483699) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine.

Molecular Properties

• Compound Name: 8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine
• PubChem CID: 167483699
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: 8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[1-(oxetan-3-yl)pyrazol-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(-c4cnn(C5COC5)c4)n3)cc12
• InChI: InChI=1S/C28H33N7O3S/c1-17(2)22-5-6-25(34-12-20(18(34)3)16-39(4,36)37)24-11-30-27(9-23(22)24)32-26-7-8-29-28(33-26)19-10-31-35(13-19)21-14-38-15-21/h5-11,13,17-18,20-21H,12,14-16H2,1-4H3,(H,29,30,32,33)/t18-,20-/m1/s1
• InChIKey: LGOFUDYJSJCYMN-UYAOXDASSA-N
• XLogP: 4.20
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine (CID 167483699) is 8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine.

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

The canonical SMILES for 8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[1-(oxetan-3-yl)pyrazol-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(-c4cnn(C5COC5)c4)n3)cc12.

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

The InChIKey is LGOFUDYJSJCYMN-UYAOXDASSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-17(2)22-5-6-25(34-12-20(18(34)3)16-39(4,36)37)24-11-30-27(9-23(22)24)32-26-7-8-29-28(33-26)19-10-31-35(13-19)21-14-38-15-21/h5-11,13,17-18,20-21H,12,14-16H2,1-4H3,(H,29,30,32,33)/t18-,20-/m1/s1.

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

8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine has a molecular weight of 547.69 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine is sourced from PubChem (CID 167483699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).