1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[ethyl(1H-imidazol-5-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea

C35H40N8O — CID 91088176

About 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[ethyl(1H-imidazol-5-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[ethyl(1H-imidazol-5-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea (PubChem CID 91088176) has the molecular formula C35H40N8O and a molecular weight of 588.76 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[ethyl(1H-imidazol-5-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[ethyl(1H-imidazol-5-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea
• PubChem CID: 91088176
• Molecular Formula: C35H40N8O
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.33
• IUPAC Name: 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[ethyl(1H-imidazol-5-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea
• SMILES: CCN(c1cnc[nH]1)C1C=C(c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)nc3)c3ccccc23)CCC1
• InChI: InChI=1S/C35H40N8O/c1-6-42(33-21-36-22-38-33)25-11-9-10-24(18-25)27-16-17-30(29-13-8-7-12-28(27)29)39-34(44)40-32-19-31(35(3,4)5)41-43(32)26-15-14-23(2)37-20-26/h7-8,12-22,25H,6,9-11H2,1-5H3,(H,36,38)(H2,39,40,44)
• InChIKey: NHCYQAJJMPHYGJ-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 103.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[ethyl(1H-imidazol-5-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[ethyl(1H-imidazol-5-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea (CID 91088176) is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[ethyl(1H-imidazol-5-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[ethyl(1H-imidazol-5-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[ethyl(1H-imidazol-5-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea is CCN(c1cnc[nH]1)C1C=C(c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)nc3)c3ccccc23)CCC1.

What is the InChIKey of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[ethyl(1H-imidazol-5-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea?

The InChIKey is NHCYQAJJMPHYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O/c1-6-42(33-21-36-22-38-33)25-11-9-10-24(18-25)27-16-17-30(29-13-8-7-12-28(27)29)39-34(44)40-32-19-31(35(3,4)5)41-43(32)26-15-14-23(2)37-20-26/h7-8,12-22,25H,6,9-11H2,1-5H3,(H,36,38)(H2,39,40,44).

What are the key properties of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[ethyl(1H-imidazol-5-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[ethyl(1H-imidazol-5-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea has a molecular weight of 588.76 g/mol, XLogP of 7.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[ethyl(1H-imidazol-5-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea is sourced from PubChem (CID 91088176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).