1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea

C21H20N6O — CID 11588815

IUPAC1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIInChI=1S/C21H20N6O/c1-13-4-3-5-16(10-13)25-21(28)24-15-8-6-14(7-9-15)17-11-23-12-18-19(17)20(22)26-27(18)2/h3-12H,1-2H3,(H2,22,26)(H2,24,25,28)
InChIKeyGEGCXGMFUYJULA-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.17
Rot. Bonds3

About 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea

1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 11588815) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID11588815
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIInChI=1S/C21H20N6O/c1-13-4-3-5-16(10-13)25-21(28)24-15-8-6-14(7-9-15)17-11-23-12-18-19(17)20(22)26-27(18)2/h3-12H,1-2H3,(H2,22,26)(H2,24,25,28)
InChIKeyGEGCXGMFUYJULA-UHFFFAOYSA-N
XLogP4.17
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea (CID 11588815) is 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1.
What is the InChIKey of 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is GEGCXGMFUYJULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-13-4-3-5-16(10-13)25-21(28)24-15-8-6-14(7-9-15)17-11-23-12-18-19(17)20(22)26-27(18)2/h3-12H,1-2H3,(H2,22,26)(H2,24,25,28).
What are the key properties of 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea?
1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 372.43 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 11588815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).