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

C25H27N5O — CID 59592813

IUPAC1-[4-(6-tert-butyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(NC(=O)Nc2ccc(-c3cc(C(C)(C)C)nc4[nH]ncc34)cc2)c1
InChIInChI=1S/C25H27N5O/c1-15-6-7-16(2)21(12-15)28-24(31)27-18-10-8-17(9-11-18)19-13-22(25(3,4)5)29-23-20(19)14-26-30-23/h6-14H,1-5H3,(H,26,29,30)(H2,27,28,31)
InChIKeyODRBKNISOXHBEY-UHFFFAOYSA-N
MW413.53 g/mol
LogP6.18
Rot. Bonds3

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

1-[4-(6-tert-butyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(2,5-dimethylphenyl)urea (PubChem CID 59592813) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 1-[4-(6-tert-butyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(2,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[4-(6-tert-butyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(2,5-dimethylphenyl)urea
PubChem CID59592813
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name1-[4-(6-tert-butyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(NC(=O)Nc2ccc(-c3cc(C(C)(C)C)nc4[nH]ncc34)cc2)c1
InChIInChI=1S/C25H27N5O/c1-15-6-7-16(2)21(12-15)28-24(31)27-18-10-8-17(9-11-18)19-13-22(25(3,4)5)29-23-20(19)14-26-30-23/h6-14H,1-5H3,(H,26,29,30)(H2,27,28,31)
InChIKeyODRBKNISOXHBEY-UHFFFAOYSA-N
XLogP6.18
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 56.18
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-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(2,5-dimethylphenyl)urea?
The IUPAC name of 1-[4-(6-tert-butyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(2,5-dimethylphenyl)urea (CID 59592813) is 1-[4-(6-tert-butyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(2,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[4-(6-tert-butyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(2,5-dimethylphenyl)urea?
The canonical SMILES for 1-[4-(6-tert-butyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(2,5-dimethylphenyl)urea is Cc1ccc(C)c(NC(=O)Nc2ccc(-c3cc(C(C)(C)C)nc4[nH]ncc34)cc2)c1.
What is the InChIKey of 1-[4-(6-tert-butyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(2,5-dimethylphenyl)urea?
The InChIKey is ODRBKNISOXHBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-15-6-7-16(2)21(12-15)28-24(31)27-18-10-8-17(9-11-18)19-13-22(25(3,4)5)29-23-20(19)14-26-30-23/h6-14H,1-5H3,(H,26,29,30)(H2,27,28,31).
What are the key properties of 1-[4-(6-tert-butyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(2,5-dimethylphenyl)urea?
1-[4-(6-tert-butyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(2,5-dimethylphenyl)urea has a molecular weight of 413.53 g/mol, XLogP of 6.18, 3 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-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(2,5-dimethylphenyl)urea is sourced from PubChem (CID 59592813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).