1-[4-(6-tert-butyl-3-ethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea

C27H31N5O — CID 143263084

IUPAC1-[4-(6-tert-butyl-3-ethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea
SMILESCCc1[nH]nc2nc(C(C)(C)C)cc(-c3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3)c12
InChIInChI=1S/C27H31N5O/c1-7-22-24-21(15-23(27(4,5)6)30-25(24)32-31-22)18-8-10-19(11-9-18)28-26(33)29-20-13-16(2)12-17(3)14-20/h8-15H,7H2,1-6H3,(H2,28,29,33)(H,30,31,32)
InChIKeyXVXJDNYPGGIFFK-UHFFFAOYSA-N
MW441.58 g/mol
LogP6.75
Rot. Bonds4

About 1-[4-(6-tert-butyl-3-ethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea

1-[4-(6-tert-butyl-3-ethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea (PubChem CID 143263084) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[4-(6-tert-butyl-3-ethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[4-(6-tert-butyl-3-ethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea
PubChem CID143263084
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name1-[4-(6-tert-butyl-3-ethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea
SMILESCCc1[nH]nc2nc(C(C)(C)C)cc(-c3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3)c12
InChIInChI=1S/C27H31N5O/c1-7-22-24-21(15-23(27(4,5)6)30-25(24)32-31-22)18-8-10-19(11-9-18)28-26(33)29-20-13-16(2)12-17(3)14-20/h8-15H,7H2,1-6H3,(H2,28,29,33)(H,30,31,32)
InChIKeyXVXJDNYPGGIFFK-UHFFFAOYSA-N
XLogP6.75
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-tert-butyl-3-ethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea?
The IUPAC name of 1-[4-(6-tert-butyl-3-ethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea (CID 143263084) is 1-[4-(6-tert-butyl-3-ethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[4-(6-tert-butyl-3-ethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea?
The canonical SMILES for 1-[4-(6-tert-butyl-3-ethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea is CCc1[nH]nc2nc(C(C)(C)C)cc(-c3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3)c12.
What is the InChIKey of 1-[4-(6-tert-butyl-3-ethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea?
The InChIKey is XVXJDNYPGGIFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-7-22-24-21(15-23(27(4,5)6)30-25(24)32-31-22)18-8-10-19(11-9-18)28-26(33)29-20-13-16(2)12-17(3)14-20/h8-15H,7H2,1-6H3,(H2,28,29,33)(H,30,31,32).
What are the key properties of 1-[4-(6-tert-butyl-3-ethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea?
1-[4-(6-tert-butyl-3-ethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea has a molecular weight of 441.58 g/mol, XLogP of 6.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-tert-butyl-3-ethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea is sourced from PubChem (CID 143263084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).