1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea

C17H14N6OS — CID 11602733

IUPAC1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea
SMILESNc1[nH]nc2nccc(-c3ccc(NC(=O)Nc4ccsc4)cc3)c12
InChIInChI=1S/C17H14N6OS/c18-15-14-13(5-7-19-16(14)23-22-15)10-1-3-11(4-2-10)20-17(24)21-12-6-8-25-9-12/h1-9H,(H2,20,21,24)(H3,18,19,22,23)
InChIKeyHVCRUBIPZYUNIZ-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.91
Rot. Bonds3

About 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea

1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea (PubChem CID 11602733) has the molecular formula C17H14N6OS and a molecular weight of 350.41 g/mol. Its IUPAC name is 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea
PubChem CID11602733
Molecular FormulaC17H14N6OS
Molecular Weight350.41 g/mol
Exact Mass350.09
IUPAC Name1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea
SMILESNc1[nH]nc2nccc(-c3ccc(NC(=O)Nc4ccsc4)cc3)c12
InChIInChI=1S/C17H14N6OS/c18-15-14-13(5-7-19-16(14)23-22-15)10-1-3-11(4-2-10)20-17(24)21-12-6-8-25-9-12/h1-9H,(H2,20,21,24)(H3,18,19,22,23)
InChIKeyHVCRUBIPZYUNIZ-UHFFFAOYSA-N
XLogP3.91
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]acetamide
CID 143593560
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide
CID 24896714
1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
CID 175029449
1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
CID 141360769
1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea
CID 11661687
N,N-dimethyl-4-(3-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 126672859
1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-phenylurea
CID 18451389
1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(4-methylphenyl)urea
CID 18451383
1-(3-acetylphenyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]thiourea
CID 141360777
1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea
CID 58751685
1-(4-fluorophenyl)-3-(5-thiophen-3-ylpyrimidin-2-yl)urea;5-thiophen-3-ylpyrimidin-2-amine
CID 158422976

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea (CID 11602733) is 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea is Nc1[nH]nc2nccc(-c3ccc(NC(=O)Nc4ccsc4)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea?
The InChIKey is HVCRUBIPZYUNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6OS/c18-15-14-13(5-7-19-16(14)23-22-15)10-1-3-11(4-2-10)20-17(24)21-12-6-8-25-9-12/h1-9H,(H2,20,21,24)(H3,18,19,22,23).
What are the key properties of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea?
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea has a molecular weight of 350.41 g/mol, XLogP of 3.91, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 11602733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).