1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

C21H22ClN7OS — CID 10310585

About 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (PubChem CID 10310585) has the molecular formula C21H22ClN7OS and a molecular weight of 455.98 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.

Molecular Properties

• Compound Name: 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
• PubChem CID: 10310585
• Molecular Formula: C21H22ClN7OS
• Molecular Weight: 455.98 g/mol
• Exact Mass: 455.13
• IUPAC Name: 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
• SMILES: Cc1nn(C)c2nc(NNC(=O)Nc3csc(-c4cccc(Cl)c4)n3)cc(C(C)C)c12
• InChI: InChI=1S/C21H22ClN7OS/c1-11(2)15-9-16(23-19-18(15)12(3)28-29(19)4)26-27-21(30)25-17-10-31-20(24-17)13-6-5-7-14(22)8-13/h5-11H,1-4H3,(H,23,26)(H2,25,27,30)
• InChIKey: KVVIGSZQXHQZGQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.98
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?

The IUPAC name of 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (CID 10310585) is 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.

What is the SMILES notation for 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?

The canonical SMILES for 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is Cc1nn(C)c2nc(NNC(=O)Nc3csc(-c4cccc(Cl)c4)n3)cc(C(C)C)c12.

What is the InChIKey of 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?

The InChIKey is KVVIGSZQXHQZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7OS/c1-11(2)15-9-16(23-19-18(15)12(3)28-29(19)4)26-27-21(30)25-17-10-31-20(24-17)13-6-5-7-14(22)8-13/h5-11H,1-4H3,(H,23,26)(H2,25,27,30).

What are the key properties of 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?

1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea has a molecular weight of 455.98 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is sourced from PubChem (CID 10310585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).