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

C20H18N6O2 — CID 11552514

IUPAC1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(-c3ccnc4n[nH]c(N)c34)cc2)c1
InChIInChI=1S/C20H18N6O2/c1-28-15-4-2-3-14(11-15)24-20(27)23-13-7-5-12(6-8-13)16-9-10-22-19-17(16)18(21)25-26-19/h2-11H,1H3,(H2,23,24,27)(H3,21,22,25,26)
InChIKeyYOAMEACSHDRMDD-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.86
Rot. Bonds4

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

1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methoxyphenyl)urea (PubChem CID 11552514) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methoxyphenyl)urea
PubChem CID11552514
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(-c3ccnc4n[nH]c(N)c34)cc2)c1
InChIInChI=1S/C20H18N6O2/c1-28-15-4-2-3-14(11-15)24-20(27)23-13-7-5-12(6-8-13)16-9-10-22-19-17(16)18(21)25-26-19/h2-11H,1H3,(H2,23,24,27)(H3,21,22,25,26)
InChIKeyYOAMEACSHDRMDD-UHFFFAOYSA-N
XLogP3.86
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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-methoxyphenyl)urea?
The IUPAC name of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methoxyphenyl)urea (CID 11552514) is 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methoxyphenyl)urea is COc1cccc(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-methoxyphenyl)urea?
The InChIKey is YOAMEACSHDRMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-28-15-4-2-3-14(11-15)24-20(27)23-13-7-5-12(6-8-13)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-methoxyphenyl)urea?
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methoxyphenyl)urea has a molecular weight of 374.40 g/mol, XLogP of 3.86, 4 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-(3-methoxyphenyl)urea is sourced from PubChem (CID 11552514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).