1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

C21H19FN6O — CID 11710853

IUPAC1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIInChI=1S/C21H19FN6O/c1-12-3-8-16(22)17(9-12)26-21(29)25-14-6-4-13(5-7-14)15-10-24-11-18-19(15)20(23)27-28(18)2/h3-11H,1-2H3,(H2,23,27)(H2,25,26,29)
InChIKeyYEPNVBNYCRGZRX-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.31
Rot. Bonds3

About 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 11710853) has the molecular formula C21H19FN6O and a molecular weight of 390.42 g/mol. Its IUPAC name is 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID11710853
Molecular FormulaC21H19FN6O
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC Name1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIInChI=1S/C21H19FN6O/c1-12-3-8-16(22)17(9-12)26-21(29)25-14-6-4-13(5-7-14)15-10-24-11-18-19(15)20(23)27-28(18)2/h3-11H,1-2H3,(H2,23,27)(H2,25,26,29)
InChIKeyYEPNVBNYCRGZRX-UHFFFAOYSA-N
XLogP4.31
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.31
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-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 11710853) is 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(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-(2-fluoro-5-methylphenyl)urea?
The InChIKey is YEPNVBNYCRGZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O/c1-12-3-8-16(22)17(9-12)26-21(29)25-14-6-4-13(5-7-14)15-10-24-11-18-19(15)20(23)27-28(18)2/h3-11H,1-2H3,(H2,23,27)(H2,25,26,29).
What are the key properties of 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 390.42 g/mol, XLogP of 4.31, 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-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 11710853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).