1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

C20H21N7OS — CID 10194411

IUPAC1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILESCc1cccc(-c2nc(NC(=O)NNc3cc(C)c4c(C)nn(C)c4n3)cs2)c1
InChIInChI=1S/C20H21N7OS/c1-11-6-5-7-14(8-11)19-22-16(10-29-19)23-20(28)25-24-15-9-12(2)17-13(3)26-27(4)18(17)21-15/h5-10H,1-4H3,(H,21,24)(H2,23,25,28)
InChIKeySDHVIEAUFOKLNZ-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.17
Rot. Bonds4

About 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (PubChem CID 10194411) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
PubChem CID10194411
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILESCc1cccc(-c2nc(NC(=O)NNc3cc(C)c4c(C)nn(C)c4n3)cs2)c1
InChIInChI=1S/C20H21N7OS/c1-11-6-5-7-14(8-11)19-22-16(10-29-19)23-20(28)25-24-15-9-12(2)17-13(3)26-27(4)18(17)21-15/h5-10H,1-4H3,(H,21,24)(H2,23,25,28)
InChIKeySDHVIEAUFOKLNZ-UHFFFAOYSA-N
XLogP4.17
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.17
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-(3-methylphenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The IUPAC name of 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (CID 10194411) is 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.
What is the SMILES notation for 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The canonical SMILES for 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is Cc1cccc(-c2nc(NC(=O)NNc3cc(C)c4c(C)nn(C)c4n3)cs2)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The InChIKey is SDHVIEAUFOKLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-11-6-5-7-14(8-11)19-22-16(10-29-19)23-20(28)25-24-15-9-12(2)17-13(3)26-27(4)18(17)21-15/h5-10H,1-4H3,(H,21,24)(H2,23,25,28).
What are the key properties of 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea has a molecular weight of 407.50 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is sourced from PubChem (CID 10194411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).