1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[8-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)ethyl]quinolin-5-yl]urea

C31H30N8O2 — CID 90290919

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[8-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)ethyl]quinolin-5-yl]urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[8-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)ethyl]quinolin-5-yl]urea (PubChem CID 90290919) has the molecular formula C31H30N8O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[8-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)ethyl]quinolin-5-yl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[8-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)ethyl]quinolin-5-yl]urea
• PubChem CID: 90290919
• Molecular Formula: C31H30N8O2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.25
• IUPAC Name: 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[8-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)ethyl]quinolin-5-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(CCc3ccnc4[nH]c(=O)[nH]c34)c3ncccc23)n(-c2ccccc2)n1
• InChI: InChI=1S/C31H30N8O2/c1-31(2,3)24-18-25(39(38-24)21-8-5-4-6-9-21)35-29(40)34-23-14-13-19(26-22(23)10-7-16-32-26)11-12-20-15-17-33-28-27(20)36-30(41)37-28/h4-10,13-18H,11-12H2,1-3H3,(H2,34,35,40)(H2,33,36,37,41)
• InChIKey: HEPJTUSGTXPVHS-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 133.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[8-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)ethyl]quinolin-5-yl]urea?

The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[8-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)ethyl]quinolin-5-yl]urea (CID 90290919) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[8-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)ethyl]quinolin-5-yl]urea.

What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[8-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)ethyl]quinolin-5-yl]urea?

The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[8-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)ethyl]quinolin-5-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(CCc3ccnc4[nH]c(=O)[nH]c34)c3ncccc23)n(-c2ccccc2)n1.

What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[8-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)ethyl]quinolin-5-yl]urea?

The InChIKey is HEPJTUSGTXPVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O2/c1-31(2,3)24-18-25(39(38-24)21-8-5-4-6-9-21)35-29(40)34-23-14-13-19(26-22(23)10-7-16-32-26)11-12-20-15-17-33-28-27(20)36-30(41)37-28/h4-10,13-18H,11-12H2,1-3H3,(H2,34,35,40)(H2,33,36,37,41).

What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[8-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)ethyl]quinolin-5-yl]urea?

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[8-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)ethyl]quinolin-5-yl]urea has a molecular weight of 546.64 g/mol, XLogP of 5.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[8-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)ethyl]quinolin-5-yl]urea is sourced from PubChem (CID 90290919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).