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

C21H22FN7OS — CID 10151362

IUPAC1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]-3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]urea
SMILESCc1nn(C)c2nc(NNC(=O)Nc3csc(-c4cccc(F)c4)n3)cc(C(C)C)c12
InChIInChI=1S/C21H22FN7OS/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)
InChIKeyHZUOOKWKCVDICU-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.81
Rot. Bonds5

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

1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]-3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]urea (PubChem CID 10151362) has the molecular formula C21H22FN7OS and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]-3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]urea.

Molecular Properties

Compound Name1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]-3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]urea
PubChem CID10151362
Molecular FormulaC21H22FN7OS
Molecular Weight439.52 g/mol
Exact Mass439.16
IUPAC Name1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]-3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]urea
SMILESCc1nn(C)c2nc(NNC(=O)Nc3csc(-c4cccc(F)c4)n3)cc(C(C)C)c12
InChIInChI=1S/C21H22FN7OS/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)
InChIKeyHZUOOKWKCVDICU-UHFFFAOYSA-N
XLogP4.81
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.81
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]-3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]urea?
The IUPAC name of 1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]-3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]urea (CID 10151362) is 1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]-3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]urea.
What is the SMILES notation for 1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]-3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]urea?
The canonical SMILES for 1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]-3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]urea is Cc1nn(C)c2nc(NNC(=O)Nc3csc(-c4cccc(F)c4)n3)cc(C(C)C)c12.
What is the InChIKey of 1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]-3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]urea?
The InChIKey is HZUOOKWKCVDICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7OS/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-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]-3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]urea?
1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]-3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]urea has a molecular weight of 439.52 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]-3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]urea is sourced from PubChem (CID 10151362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).