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

C28H31F2N7O2S — CID 167483674

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

N-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 167483674) has the molecular formula C28H31F2N7O2S and a molecular weight of 567.67 g/mol. Its IUPAC name is N-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.

Molecular Properties

• Compound Name: N-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
• PubChem CID: 167483674
• Molecular Formula: C28H31F2N7O2S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.22
• IUPAC Name: N-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
• SMILES: CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(-c4cnn(C5CC5(F)F)c4)n3)cc12
• InChI: InChI=1S/C28H31F2N7O2S/c1-16(2)20-5-6-23(36-13-19(17(36)3)15-40(4,38)39)22-12-32-26(9-21(20)22)34-25-7-8-31-27(35-25)18-11-33-37(14-18)24-10-28(24,29)30/h5-9,11-12,14,16-17,19,24H,10,13,15H2,1-4H3,(H,31,32,34,35)/t17-,19-,24?/m1/s1
• InChIKey: QFWNUYMDEVJROJ-IYDNLKSRSA-N
• XLogP: 5.20
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (CID 167483674) is N-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.

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

The canonical SMILES for N-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(-c4cnn(C5CC5(F)F)c4)n3)cc12.

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

The InChIKey is QFWNUYMDEVJROJ-IYDNLKSRSA-N. The full InChI is InChI=1S/C28H31F2N7O2S/c1-16(2)20-5-6-23(36-13-19(17(36)3)15-40(4,38)39)22-12-32-26(9-21(20)22)34-25-7-8-31-27(35-25)18-11-33-37(14-18)24-10-28(24,29)30/h5-9,11-12,14,16-17,19,24H,10,13,15H2,1-4H3,(H,31,32,34,35)/t17-,19-,24?/m1/s1.

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

N-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine has a molecular weight of 567.67 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is sourced from PubChem (CID 167483674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).