1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(diethylaminomethyl)-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-1-yl]urea

C33H38N6O2 — CID 10120074

About 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(diethylaminomethyl)-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-1-yl]urea

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(diethylaminomethyl)-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-1-yl]urea (PubChem CID 10120074) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(diethylaminomethyl)-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(diethylaminomethyl)-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-1-yl]urea
• PubChem CID: 10120074
• Molecular Formula: C33H38N6O2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.31
• IUPAC Name: 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(diethylaminomethyl)-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-1-yl]urea
• SMILES: CCN(CC)Cc1nc2ncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)ccc4OC)c4ccccc34)cc2[nH]1
• InChI: InChI=1S/C33H38N6O2/c1-7-39(8-2)20-30-35-28-17-21(19-34-31(28)38-30)23-14-15-26(25-12-10-9-11-24(23)25)36-32(40)37-27-18-22(33(3,4)5)13-16-29(27)41-6/h9-19H,7-8,20H2,1-6H3,(H,34,35,38)(H2,36,37,40)
• InChIKey: RBQDFLPJMCDTKL-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(diethylaminomethyl)-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-1-yl]urea?

The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(diethylaminomethyl)-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-1-yl]urea (CID 10120074) is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(diethylaminomethyl)-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(diethylaminomethyl)-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-1-yl]urea?

The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(diethylaminomethyl)-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-1-yl]urea is CCN(CC)Cc1nc2ncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)ccc4OC)c4ccccc34)cc2[nH]1.

What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(diethylaminomethyl)-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-1-yl]urea?

The InChIKey is RBQDFLPJMCDTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-7-39(8-2)20-30-35-28-17-21(19-34-31(28)38-30)23-14-15-26(25-12-10-9-11-24(23)25)36-32(40)37-27-18-22(33(3,4)5)13-16-29(27)41-6/h9-19H,7-8,20H2,1-6H3,(H,34,35,38)(H2,36,37,40).

What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(diethylaminomethyl)-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-1-yl]urea?

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(diethylaminomethyl)-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-1-yl]urea has a molecular weight of 550.71 g/mol, XLogP of 7.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(diethylaminomethyl)-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-1-yl]urea is sourced from PubChem (CID 10120074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).