1-[4-[4-(1-amino-1-pyridin-3-ylethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C38H38N6O — CID 68906356

About 1-[4-[4-(1-amino-1-pyridin-3-ylethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[4-[4-(1-amino-1-pyridin-3-ylethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 68906356) has the molecular formula C38H38N6O and a molecular weight of 594.76 g/mol. Its IUPAC name is 1-[4-[4-(1-amino-1-pyridin-3-ylethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-(1-amino-1-pyridin-3-ylethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• PubChem CID: 68906356
• Molecular Formula: C38H38N6O
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.31
• IUPAC Name: 1-[4-[4-(1-amino-1-pyridin-3-ylethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(C(C)(N)c4cccnc4)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C38H38N6O/c1-25-12-18-29(19-13-25)44-35(23-34(43-44)37(2,3)4)42-36(45)41-33-21-20-30(31-10-6-7-11-32(31)33)26-14-16-27(17-15-26)38(5,39)28-9-8-22-40-24-28/h6-24H,39H2,1-5H3,(H2,41,42,45)
• InChIKey: ISWBOARIMXRYIK-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 97.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-amino-1-pyridin-3-ylethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[4-[4-(1-amino-1-pyridin-3-ylethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 68906356) is 1-[4-[4-(1-amino-1-pyridin-3-ylethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-[4-(1-amino-1-pyridin-3-ylethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[4-[4-(1-amino-1-pyridin-3-ylethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(C(C)(N)c4cccnc4)cc3)c3ccccc23)cc1.

What is the InChIKey of 1-[4-[4-(1-amino-1-pyridin-3-ylethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The InChIKey is ISWBOARIMXRYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O/c1-25-12-18-29(19-13-25)44-35(23-34(43-44)37(2,3)4)42-36(45)41-33-21-20-30(31-10-6-7-11-32(31)33)26-14-16-27(17-15-26)38(5,39)28-9-8-22-40-24-28/h6-24H,39H2,1-5H3,(H2,41,42,45).

What are the key properties of 1-[4-[4-(1-amino-1-pyridin-3-ylethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

1-[4-[4-(1-amino-1-pyridin-3-ylethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 594.76 g/mol, XLogP of 8.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(1-amino-1-pyridin-3-ylethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 68906356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).