N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide

C28H29N7OS — CID 135120931

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 135120931) has the molecular formula C28H29N7OS and a molecular weight of 511.66 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide
• PubChem CID: 135120931
• Molecular Formula: C28H29N7OS
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.22
• IUPAC Name: N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide
• SMILES: Cc1nc(C)c(N(C)Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)cn3)cc2)s1
• InChI: InChI=1S/C28H29N7OS/c1-18-28(37-19(2)33-18)34(3)15-20-4-6-21(7-5-20)16-35-17-24(14-32-35)27(36)31-13-22-8-9-25-23(12-22)10-11-30-26(25)29/h4-12,14,17H,13,15-16H2,1-3H3,(H2,29,30)(H,31,36)
• InChIKey: KMFMUNJUOQFNQC-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 101.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 135120931) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide is Cc1nc(C)c(N(C)Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)cn3)cc2)s1.

What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide?

The InChIKey is KMFMUNJUOQFNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7OS/c1-18-28(37-19(2)33-18)34(3)15-20-4-6-21(7-5-20)16-35-17-24(14-32-35)27(36)31-13-22-8-9-25-23(12-22)10-11-30-26(25)29/h4-12,14,17H,13,15-16H2,1-3H3,(H2,29,30)(H,31,36).

What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide?

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 511.66 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 135120931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).