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

C21H22ClN7OS — CID 10288431

IUPAC1-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILESCc1nn(C)c2nc(NNC(=O)Nc3csc(-c4ccccc4Cl)n3)cc(C(C)C)c12
InChIInChI=1S/C21H22ClN7OS/c1-11(2)14-9-16(23-19-18(14)12(3)28-29(19)4)26-27-21(30)25-17-10-31-20(24-17)13-7-5-6-8-15(13)22/h5-11H,1-4H3,(H,23,26)(H2,25,27,30)
InChIKeyVJESNEZRCGJEGX-UHFFFAOYSA-N
MW455.98 g/mol
LogP5.33
Rot. Bonds5

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

1-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (PubChem CID 10288431) has the molecular formula C21H22ClN7OS and a molecular weight of 455.98 g/mol. Its IUPAC name is 1-[2-(2-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 Name1-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
PubChem CID10288431
Molecular FormulaC21H22ClN7OS
Molecular Weight455.98 g/mol
Exact Mass455.13
IUPAC Name1-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILESCc1nn(C)c2nc(NNC(=O)Nc3csc(-c4ccccc4Cl)n3)cc(C(C)C)c12
InChIInChI=1S/C21H22ClN7OS/c1-11(2)14-9-16(23-19-18(14)12(3)28-29(19)4)26-27-21(30)25-17-10-31-20(24-17)13-7-5-6-8-15(13)22/h5-11H,1-4H3,(H,23,26)(H2,25,27,30)
InChIKeyVJESNEZRCGJEGX-UHFFFAOYSA-N
XLogP5.33
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.98
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
CID 10238120
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
1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
CID 10195924
1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
CID 10194411
1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
CID 10128197
1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-methylhydrazine
CID 70652054
(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)hydrazine
CID 70652053
1-(2,6-dimethoxyphenyl)-3-[(1,3-dimethyl-4-propylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
CID 25168669
1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea
CID 86303732
1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
CID 10181080
N-(3-chloro-2-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 30386091
1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea
CID 52911905

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-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-(2-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (CID 10288431) is 1-[2-(2-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-(2-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-(2-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(-c4ccccc4Cl)n3)cc(C(C)C)c12.
What is the InChIKey of 1-[2-(2-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 VJESNEZRCGJEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7OS/c1-11(2)14-9-16(23-19-18(14)12(3)28-29(19)4)26-27-21(30)25-17-10-31-20(24-17)13-7-5-6-8-15(13)22/h5-11H,1-4H3,(H,23,26)(H2,25,27,30).
What are the key properties of 1-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
1-[2-(2-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-(2-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 10288431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).