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

C30H36FN7O2S — CID 167483730

About N-[2-[1-[[1-(fluoromethyl)cyclopropyl]methyl]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-[[1-(fluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 167483730) has the molecular formula C30H36FN7O2S and a molecular weight of 577.73 g/mol. Its IUPAC name is N-[2-[1-[[1-(fluoromethyl)cyclopropyl]methyl]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-[[1-(fluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
• PubChem CID: 167483730
• Molecular Formula: C30H36FN7O2S
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.26
• IUPAC Name: N-[2-[1-[[1-(fluoromethyl)cyclopropyl]methyl]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(CC5(CF)CC5)c4)n3)cc12
• InChI: InChI=1S/C30H36FN7O2S/c1-19(2)23-5-6-26(38-15-22(20(38)3)16-41(4,39)40)25-13-33-28(11-24(23)25)35-27-7-10-32-29(36-27)21-12-34-37(14-21)18-30(17-31)8-9-30/h5-7,10-14,19-20,22H,8-9,15-18H2,1-4H3,(H,32,33,35,36)/t20-,22-/m1/s1
• InChIKey: LFAUNEHWRATXOZ-IFMALSPDSA-N
• XLogP: 5.37
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[[1-(fluoromethyl)cyclopropyl]methyl]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-[[1-(fluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (CID 167483730) is N-[2-[1-[[1-(fluoromethyl)cyclopropyl]methyl]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-[[1-(fluoromethyl)cyclopropyl]methyl]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-[[1-(fluoromethyl)cyclopropyl]methyl]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(CC5(CF)CC5)c4)n3)cc12.

What is the InChIKey of N-[2-[1-[[1-(fluoromethyl)cyclopropyl]methyl]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 LFAUNEHWRATXOZ-IFMALSPDSA-N. The full InChI is InChI=1S/C30H36FN7O2S/c1-19(2)23-5-6-26(38-15-22(20(38)3)16-41(4,39)40)25-13-33-28(11-24(23)25)35-27-7-10-32-29(36-27)21-12-34-37(14-21)18-30(17-31)8-9-30/h5-7,10-14,19-20,22H,8-9,15-18H2,1-4H3,(H,32,33,35,36)/t20-,22-/m1/s1.

What are the key properties of N-[2-[1-[[1-(fluoromethyl)cyclopropyl]methyl]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-[[1-(fluoromethyl)cyclopropyl]methyl]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 577.73 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[[1-(fluoromethyl)cyclopropyl]methyl]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 167483730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).