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

C19H14F2N6O — CID 11509160

IUPAC1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-difluorophenyl)urea
SMILESNc1[nH]nc2nccc(-c3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)c12
InChIInChI=1S/C19H14F2N6O/c20-11-7-12(21)9-14(8-11)25-19(28)24-13-3-1-10(2-4-13)15-5-6-23-18-16(15)17(22)26-27-18/h1-9H,(H2,24,25,28)(H3,22,23,26,27)
InChIKeyMTKFUVIQMSFJNU-UHFFFAOYSA-N
MW380.36 g/mol
LogP4.13
Rot. Bonds3

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

1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-difluorophenyl)urea (PubChem CID 11509160) has the molecular formula C19H14F2N6O and a molecular weight of 380.36 g/mol. Its IUPAC name is 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-difluorophenyl)urea
PubChem CID11509160
Molecular FormulaC19H14F2N6O
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-difluorophenyl)urea
SMILESNc1[nH]nc2nccc(-c3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)c12
InChIInChI=1S/C19H14F2N6O/c20-11-7-12(21)9-14(8-11)25-19(28)24-13-3-1-10(2-4-13)15-5-6-23-18-16(15)17(22)26-27-18/h1-9H,(H2,24,25,28)(H3,22,23,26,27)
InChIKeyMTKFUVIQMSFJNU-UHFFFAOYSA-N
XLogP4.13
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.13
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-difluorophenyl)urea?
The IUPAC name of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-difluorophenyl)urea (CID 11509160) is 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-difluorophenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-difluorophenyl)urea?
The canonical SMILES for 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-difluorophenyl)urea is Nc1[nH]nc2nccc(-c3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-difluorophenyl)urea?
The InChIKey is MTKFUVIQMSFJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N6O/c20-11-7-12(21)9-14(8-11)25-19(28)24-13-3-1-10(2-4-13)15-5-6-23-18-16(15)17(22)26-27-18/h1-9H,(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-difluorophenyl)urea?
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-difluorophenyl)urea has a molecular weight of 380.36 g/mol, XLogP of 4.13, 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-difluorophenyl)urea is sourced from PubChem (CID 11509160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).