1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinolin-6-yloxyphenyl)urea

C32H28N6O2 — CID 134294509

IUPAC1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinolin-6-yloxyphenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncccc4c3)cc2)n(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C32H28N6O2/c1-32(2,3)29-20-30(38(37-29)24-10-14-27-21(18-24)6-4-16-33-27)36-31(39)35-23-8-11-25(12-9-23)40-26-13-15-28-22(19-26)7-5-17-34-28/h4-20H,1-3H3,(H2,35,36,39)
InChIKeyMCPVQJIWQOAKGR-UHFFFAOYSA-N
MW528.62 g/mol
LogP7.70
Rot. Bonds5

About 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinolin-6-yloxyphenyl)urea

1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinolin-6-yloxyphenyl)urea (PubChem CID 134294509) has the molecular formula C32H28N6O2 and a molecular weight of 528.62 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinolin-6-yloxyphenyl)urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinolin-6-yloxyphenyl)urea
PubChem CID134294509
Molecular FormulaC32H28N6O2
Molecular Weight528.62 g/mol
Exact Mass528.23
IUPAC Name1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinolin-6-yloxyphenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncccc4c3)cc2)n(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C32H28N6O2/c1-32(2,3)29-20-30(38(37-29)24-10-14-27-21(18-24)6-4-16-33-27)36-31(39)35-23-8-11-25(12-9-23)40-26-13-15-28-22(19-26)7-5-17-34-28/h4-20H,1-3H3,(H2,35,36,39)
InChIKeyMCPVQJIWQOAKGR-UHFFFAOYSA-N
XLogP7.70
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinolin-6-yloxyphenyl)urea?
The IUPAC name of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinolin-6-yloxyphenyl)urea (CID 134294509) is 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinolin-6-yloxyphenyl)urea.
What is the SMILES notation for 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinolin-6-yloxyphenyl)urea?
The canonical SMILES for 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinolin-6-yloxyphenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncccc4c3)cc2)n(-c2ccc3ncccc3c2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinolin-6-yloxyphenyl)urea?
The InChIKey is MCPVQJIWQOAKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O2/c1-32(2,3)29-20-30(38(37-29)24-10-14-27-21(18-24)6-4-16-33-27)36-31(39)35-23-8-11-25(12-9-23)40-26-13-15-28-22(19-26)7-5-17-34-28/h4-20H,1-3H3,(H2,35,36,39).
What are the key properties of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinolin-6-yloxyphenyl)urea?
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinolin-6-yloxyphenyl)urea has a molecular weight of 528.62 g/mol, XLogP of 7.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinolin-6-yloxyphenyl)urea is sourced from PubChem (CID 134294509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).