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

C20H18N6O — CID 11646161

IUPAC1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccnc4n[nH]c(N)c34)cc2)c1
InChIInChI=1S/C20H18N6O/c1-12-3-2-4-15(11-12)24-20(27)23-14-7-5-13(6-8-14)16-9-10-22-19-17(16)18(21)25-26-19/h2-11H,1H3,(H2,23,24,27)(H3,21,22,25,26)
InChIKeyKGUZGIVOTPTLDW-UHFFFAOYSA-N
MW358.41 g/mol
LogP4.16
Rot. Bonds3

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

1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 11646161) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID11646161
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccnc4n[nH]c(N)c34)cc2)c1
InChIInChI=1S/C20H18N6O/c1-12-3-2-4-15(11-12)24-20(27)23-14-7-5-13(6-8-14)16-9-10-22-19-17(16)18(21)25-26-19/h2-11H,1H3,(H2,23,24,27)(H3,21,22,25,26)
InChIKeyKGUZGIVOTPTLDW-UHFFFAOYSA-N
XLogP4.16
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.16
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-methylphenyl)urea?
The IUPAC name of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea (CID 11646161) is 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea is Cc1cccc(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-methylphenyl)urea?
The InChIKey is KGUZGIVOTPTLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c1-12-3-2-4-15(11-12)24-20(27)23-14-7-5-13(6-8-14)16-9-10-22-19-17(16)18(21)25-26-19/h2-11H,1H3,(H2,23,24,27)(H3,21,22,25,26).
What are the key properties of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea?
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 358.41 g/mol, XLogP of 4.16, 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-methylphenyl)urea is sourced from PubChem (CID 11646161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).