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

C36H39N7O — CID 22217813

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

1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea (PubChem CID 22217813) has the molecular formula C36H39N7O and a molecular weight of 585.76 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-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-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea
• PubChem CID: 22217813
• Molecular Formula: C36H39N7O
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.32
• IUPAC Name: 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C3=CC(N(C)c4ccncc4)CCC3)c3ccccc23)cn1
• InChI: InChI=1S/C36H39N7O/c1-24-13-14-28(23-38-24)43-34(22-33(41-43)36(2,3)4)40-35(44)39-32-16-15-29(30-11-6-7-12-31(30)32)25-9-8-10-27(21-25)42(5)26-17-19-37-20-18-26/h6-7,11-23,27H,8-10H2,1-5H3,(H2,39,40,44)
• InChIKey: JCQJTMOQWQNIRR-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
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-[methyl(pyridin-4-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-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea (CID 22217813) is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-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-[methyl(pyridin-4-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-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C3=CC(N(C)c4ccncc4)CCC3)c3ccccc23)cn1.

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

The InChIKey is JCQJTMOQWQNIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O/c1-24-13-14-28(23-38-24)43-34(22-33(41-43)36(2,3)4)40-35(44)39-32-16-15-29(30-11-6-7-12-31(30)32)25-9-8-10-27(21-25)42(5)26-17-19-37-20-18-26/h6-7,11-23,27H,8-10H2,1-5H3,(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-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea has a molecular weight of 585.76 g/mol, XLogP of 8.14, 6 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-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea is sourced from PubChem (CID 22217813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).