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

C29H35N7O2S — CID 167434983

About N-[2-[1-(cyclopropylmethyl)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-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 167434983) has the molecular formula C29H35N7O2S and a molecular weight of 545.71 g/mol. Its IUPAC name is N-[2-[1-(cyclopropylmethyl)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-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
• PubChem CID: 167434983
• Molecular Formula: C29H35N7O2S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.26
• IUPAC Name: N-[2-[1-(cyclopropylmethyl)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(CC5CC5)c4)n3)cc12
• InChI: InChI=1S/C29H35N7O2S/c1-18(2)23-7-8-26(36-16-22(19(36)3)17-39(4,37)38)25-13-31-28(11-24(23)25)33-27-9-10-30-29(34-27)21-12-32-35(15-21)14-20-5-6-20/h7-13,15,18-20,22H,5-6,14,16-17H2,1-4H3,(H,30,31,33,34)/t19-,22-/m1/s1
• InChIKey: CCFILYSAURTTLD-DENIHFKCSA-N
• XLogP: 5.03
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(cyclopropylmethyl)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-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (CID 167434983) is N-[2-[1-(cyclopropylmethyl)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-(cyclopropylmethyl)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-(cyclopropylmethyl)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(CC5CC5)c4)n3)cc12.

What is the InChIKey of N-[2-[1-(cyclopropylmethyl)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 CCFILYSAURTTLD-DENIHFKCSA-N. The full InChI is InChI=1S/C29H35N7O2S/c1-18(2)23-7-8-26(36-16-22(19(36)3)17-39(4,37)38)25-13-31-28(11-24(23)25)33-27-9-10-30-29(34-27)21-12-32-35(15-21)14-20-5-6-20/h7-13,15,18-20,22H,5-6,14,16-17H2,1-4H3,(H,30,31,33,34)/t19-,22-/m1/s1.

What are the key properties of N-[2-[1-(cyclopropylmethyl)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-(cyclopropylmethyl)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 545.71 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(cyclopropylmethyl)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 167434983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).