1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea

C21H20N6O — CID 11660744

IUPAC1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)Nc2ccc(-c3ccnc4n[nH]c(N)c34)cc2)c1
InChIInChI=1S/C21H20N6O/c1-12-9-13(2)11-16(10-12)25-21(28)24-15-5-3-14(4-6-15)17-7-8-23-20-18(17)19(22)26-27-20/h3-11H,1-2H3,(H2,24,25,28)(H3,22,23,26,27)
InChIKeyRRZHLCPBZXAZPD-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.47
Rot. Bonds3

About 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea

1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea (PubChem CID 11660744) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea
PubChem CID11660744
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)Nc2ccc(-c3ccnc4n[nH]c(N)c34)cc2)c1
InChIInChI=1S/C21H20N6O/c1-12-9-13(2)11-16(10-12)25-21(28)24-15-5-3-14(4-6-15)17-7-8-23-20-18(17)19(22)26-27-20/h3-11H,1-2H3,(H2,24,25,28)(H3,22,23,26,27)
InChIKeyRRZHLCPBZXAZPD-UHFFFAOYSA-N
XLogP4.47
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea?
The IUPAC name of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea (CID 11660744) is 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea?
The canonical SMILES for 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea is Cc1cc(C)cc(NC(=O)Nc2ccc(-c3ccnc4n[nH]c(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea?
The InChIKey is RRZHLCPBZXAZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-12-9-13(2)11-16(10-12)25-21(28)24-15-5-3-14(4-6-15)17-7-8-23-20-18(17)19(22)26-27-20/h3-11H,1-2H3,(H2,24,25,28)(H3,22,23,26,27).
What are the key properties of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea?
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea has a molecular weight of 372.43 g/mol, XLogP of 4.47, 3 rotatable bonds, 4 hydrogen bond donors, and 4 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-(3,5-dimethylphenyl)urea is sourced from PubChem (CID 11660744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).