2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-aminoisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide

C26H23ClN8O2S — CID 137464965

About 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-aminoisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide

2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-aminoisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 137464965) has the molecular formula C26H23ClN8O2S and a molecular weight of 547.04 g/mol. Its IUPAC name is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-aminoisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-aminoisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 137464965
• Molecular Formula: C26H23ClN8O2S
• Molecular Weight: 547.04 g/mol
• Exact Mass: 546.14
• IUPAC Name: 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-aminoisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide
• SMILES: Nc1nccc2cc(CNC(=O)c3csc([C@@H]4C[C@@H](N)CN4C(=O)c4cn5cc(Cl)ccc5n4)n3)ccc12
• InChI: InChI=1S/C26H23ClN8O2S/c27-16-2-4-22-32-19(12-34(22)10-16)26(37)35-11-17(28)8-21(35)25-33-20(13-38-25)24(36)31-9-14-1-3-18-15(7-14)5-6-30-23(18)29/h1-7,10,12-13,17,21H,8-9,11,28H2,(H2,29,30)(H,31,36)/t17-,21+/m1/s1
• InChIKey: SYUKSGXOSHFNNI-UTKZUKDTSA-N
• XLogP: 3.42
• TPSA: 144.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-aminoisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-aminoisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide (CID 137464965) is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-aminoisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-aminoisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-aminoisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3csc([C@@H]4C[C@@H](N)CN4C(=O)c4cn5cc(Cl)ccc5n4)n3)ccc12.

What is the InChIKey of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-aminoisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is SYUKSGXOSHFNNI-UTKZUKDTSA-N. The full InChI is InChI=1S/C26H23ClN8O2S/c27-16-2-4-22-32-19(12-34(22)10-16)26(37)35-11-17(28)8-21(35)25-33-20(13-38-25)24(36)31-9-14-1-3-18-15(7-14)5-6-30-23(18)29/h1-7,10,12-13,17,21H,8-9,11,28H2,(H2,29,30)(H,31,36)/t17-,21+/m1/s1.

What are the key properties of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-aminoisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide?

2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-aminoisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 547.04 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-aminoisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137464965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).