N-[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]-8-[3-[(2R)-1,1-dioxothiolan-2-yl]azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine

C27H30ClN7O2S — CID 169186553

About N-[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]-8-[3-[(2R)-1,1-dioxothiolan-2-yl]azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine

N-[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]-8-[3-[(2R)-1,1-dioxothiolan-2-yl]azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 169186553) has the molecular formula C27H30ClN7O2S and a molecular weight of 552.10 g/mol. Its IUPAC name is N-[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]-8-[3-[(2R)-1,1-dioxothiolan-2-yl]azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.

Molecular Properties

• Compound Name: N-[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]-8-[3-[(2R)-1,1-dioxothiolan-2-yl]azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
• PubChem CID: 169186553
• Molecular Formula: C27H30ClN7O2S
• Molecular Weight: 552.10 g/mol
• Exact Mass: 551.19
• IUPAC Name: N-[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]-8-[3-[(2R)-1,1-dioxothiolan-2-yl]azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
• SMILES: CC(C)c1ccc(N2CC([C@H]3CCCS3(=O)=O)C2)c2cnc(Nc3ccnc(-c4cn(C)nc4Cl)n3)cc12
• InChI: InChI=1S/C27H30ClN7O2S/c1-16(2)18-6-7-22(35-13-17(14-35)23-5-4-10-38(23,36)37)20-12-30-25(11-19(18)20)31-24-8-9-29-27(32-24)21-15-34(3)33-26(21)28/h6-9,11-12,15-17,23H,4-5,10,13-14H2,1-3H3,(H,29,30,31,32)/t23-/m1/s1
• InChIKey: SQEYUXCARVEVOF-HSZRJFAPSA-N
• XLogP: 4.96
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.10
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]-8-[3-[(2R)-1,1-dioxothiolan-2-yl]azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?

The IUPAC name of N-[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]-8-[3-[(2R)-1,1-dioxothiolan-2-yl]azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (CID 169186553) is N-[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]-8-[3-[(2R)-1,1-dioxothiolan-2-yl]azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.

What is the SMILES notation for N-[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]-8-[3-[(2R)-1,1-dioxothiolan-2-yl]azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?

The canonical SMILES for N-[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]-8-[3-[(2R)-1,1-dioxothiolan-2-yl]azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is CC(C)c1ccc(N2CC([C@H]3CCCS3(=O)=O)C2)c2cnc(Nc3ccnc(-c4cn(C)nc4Cl)n3)cc12.

What is the InChIKey of N-[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]-8-[3-[(2R)-1,1-dioxothiolan-2-yl]azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?

The InChIKey is SQEYUXCARVEVOF-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30ClN7O2S/c1-16(2)18-6-7-22(35-13-17(14-35)23-5-4-10-38(23,36)37)20-12-30-25(11-19(18)20)31-24-8-9-29-27(32-24)21-15-34(3)33-26(21)28/h6-9,11-12,15-17,23H,4-5,10,13-14H2,1-3H3,(H,29,30,31,32)/t23-/m1/s1.

What are the key properties of N-[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]-8-[3-[(2R)-1,1-dioxothiolan-2-yl]azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?

N-[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]-8-[3-[(2R)-1,1-dioxothiolan-2-yl]azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine has a molecular weight of 552.10 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]-8-[3-[(2R)-1,1-dioxothiolan-2-yl]azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is sourced from PubChem (CID 169186553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).