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

C21H22BrN7OS — CID 10195924

IUPAC1-[2-(4-bromophenyl)-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(-c4ccc(Br)cc4)n3)cc(C(C)C)c12
InChIInChI=1S/C21H22BrN7OS/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)13-5-7-14(22)8-6-13/h5-11H,1-4H3,(H,23,26)(H2,25,27,30)
InChIKeyWKPWETMKRQWOID-UHFFFAOYSA-N
MW500.43 g/mol
LogP5.43
Rot. Bonds5

About 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

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 (PubChem CID 10195924) has the molecular formula C21H22BrN7OS and a molecular weight of 500.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
PubChem CID10195924
Molecular FormulaC21H22BrN7OS
Molecular Weight500.43 g/mol
Exact Mass499.08
IUPAC Name1-[2-(4-bromophenyl)-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(-c4ccc(Br)cc4)n3)cc(C(C)C)c12
InChIInChI=1S/C21H22BrN7OS/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)13-5-7-14(22)8-6-13/h5-11H,1-4H3,(H,23,26)(H2,25,27,30)
InChIKeyWKPWETMKRQWOID-UHFFFAOYSA-N
XLogP5.43
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 55.43
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-[2-(4-bromophenyl)-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-(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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(C)c2nc(NNC(=O)Nc3csc(-c4ccc(Br)cc4)n3)cc(C(C)C)c12.
What is the InChIKey of 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?
The InChIKey is WKPWETMKRQWOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN7OS/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)13-5-7-14(22)8-6-13/h5-11H,1-4H3,(H,23,26)(H2,25,27,30).
What are the key properties of 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?
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 has a molecular weight of 500.43 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10195924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).