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

C19H14ClFN6O — CID 11603633

IUPAC1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
SMILESNc1[nH]nc2nccc(-c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12
InChIInChI=1S/C19H14ClFN6O/c20-14-9-12(5-6-15(14)21)25-19(28)24-11-3-1-10(2-4-11)13-7-8-23-18-16(13)17(22)26-27-18/h1-9H,(H2,24,25,28)(H3,22,23,26,27)
InChIKeyLNVHZRMEIXSZKB-UHFFFAOYSA-N
MW396.81 g/mol
LogP4.64
Rot. Bonds3

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

1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea (PubChem CID 11603633) has the molecular formula C19H14ClFN6O and a molecular weight of 396.81 g/mol. Its IUPAC name is 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
PubChem CID11603633
Molecular FormulaC19H14ClFN6O
Molecular Weight396.81 g/mol
Exact Mass396.09
IUPAC Name1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
SMILESNc1[nH]nc2nccc(-c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12
InChIInChI=1S/C19H14ClFN6O/c20-14-9-12(5-6-15(14)21)25-19(28)24-11-3-1-10(2-4-11)13-7-8-23-18-16(13)17(22)26-27-18/h1-9H,(H2,24,25,28)(H3,22,23,26,27)
InChIKeyLNVHZRMEIXSZKB-UHFFFAOYSA-N
XLogP4.64
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 54.64
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-chloro-4-fluorophenyl)urea?
The IUPAC name of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea (CID 11603633) is 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea?
The canonical SMILES for 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea is Nc1[nH]nc2nccc(-c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea?
The InChIKey is LNVHZRMEIXSZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN6O/c20-14-9-12(5-6-15(14)21)25-19(28)24-11-3-1-10(2-4-11)13-7-8-23-18-16(13)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-chloro-4-fluorophenyl)urea?
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea has a molecular weight of 396.81 g/mol, XLogP of 4.64, 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-chloro-4-fluorophenyl)urea is sourced from PubChem (CID 11603633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).