2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide

C28H27ClN8O2S — CID 137465073

IUPAC2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1cc2c(N)nccc2c(C)c1CNC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C28H27ClN8O2S/c1-14-7-19-18(5-6-32-25(19)31)15(2)20(14)9-33-26(38)22-13-40-27(35-22)23-8-17(30)11-37(23)28(39)21-12-36-10-16(29)3-4-24(36)34-21/h3-7,10,12-13,17,23H,8-9,11,30H2,1-2H3,(H2,31,32)(H,33,38)/t17-,23+/m1/s1
InChIKeyBSTKXPMFPPOUDP-HXOBKFHXSA-N
MW575.10 g/mol
LogP4.04
Rot. Bonds5

About 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-amino-5,7-dimethylisoquinolin-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-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 137465073) has the molecular formula C28H27ClN8O2S and a molecular weight of 575.10 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-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID137465073
Molecular FormulaC28H27ClN8O2S
Molecular Weight575.10 g/mol
Exact Mass574.17
IUPAC Name2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1cc2c(N)nccc2c(C)c1CNC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C28H27ClN8O2S/c1-14-7-19-18(5-6-32-25(19)31)15(2)20(14)9-33-26(38)22-13-40-27(35-22)23-8-17(30)11-37(23)28(39)21-12-36-10-16(29)3-4-24(36)34-21/h3-7,10,12-13,17,23H,8-9,11,30H2,1-2H3,(H2,31,32)(H,33,38)/t17-,23+/m1/s1
InChIKeyBSTKXPMFPPOUDP-HXOBKFHXSA-N
XLogP4.04
TPSA144.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.10
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide with MolForge

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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-amino-5,7-dimethylisoquinolin-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-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide (CID 137465073) is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-amino-5,7-dimethylisoquinolin-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-amino-5,7-dimethylisoquinolin-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-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide is Cc1cc2c(N)nccc2c(C)c1CNC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.
What is the InChIKey of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BSTKXPMFPPOUDP-HXOBKFHXSA-N. The full InChI is InChI=1S/C28H27ClN8O2S/c1-14-7-19-18(5-6-32-25(19)31)15(2)20(14)9-33-26(38)22-13-40-27(35-22)23-8-17(30)11-37(23)28(39)21-12-36-10-16(29)3-4-24(36)34-21/h3-7,10,12-13,17,23H,8-9,11,30H2,1-2H3,(H2,31,32)(H,33,38)/t17-,23+/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-amino-5,7-dimethylisoquinolin-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-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 575.10 g/mol, XLogP of 4.04, 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-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137465073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).