1-[4-[(6-amino-5-ethyl-2-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C33H36N6O2 — CID 91405632

About 1-[4-[(6-amino-5-ethyl-2-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[4-[(6-amino-5-ethyl-2-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 91405632) has the molecular formula C33H36N6O2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 1-[4-[(6-amino-5-ethyl-2-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[(6-amino-5-ethyl-2-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• PubChem CID: 91405632
• Molecular Formula: C33H36N6O2
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.29
• IUPAC Name: 1-[4-[(6-amino-5-ethyl-2-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• SMILES: CCc1ccc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)nc1N
• InChI: InChI=1S/C33H36N6O2/c1-6-22-13-14-23(35-31(22)34)20-41-28-18-17-27(25-9-7-8-10-26(25)28)36-32(40)37-30-19-29(33(3,4)5)38-39(30)24-15-11-21(2)12-16-24/h7-19H,6,20H2,1-5H3,(H2,34,35)(H2,36,37,40)
• InChIKey: SXNIWWCQCCFFIR-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 107.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-amino-5-ethyl-2-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[4-[(6-amino-5-ethyl-2-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 91405632) is 1-[4-[(6-amino-5-ethyl-2-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-[(6-amino-5-ethyl-2-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[4-[(6-amino-5-ethyl-2-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is CCc1ccc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)nc1N.

What is the InChIKey of 1-[4-[(6-amino-5-ethyl-2-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The InChIKey is SXNIWWCQCCFFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O2/c1-6-22-13-14-23(35-31(22)34)20-41-28-18-17-27(25-9-7-8-10-26(25)28)36-32(40)37-30-19-29(33(3,4)5)38-39(30)24-15-11-21(2)12-16-24/h7-19H,6,20H2,1-5H3,(H2,34,35)(H2,36,37,40).

What are the key properties of 1-[4-[(6-amino-5-ethyl-2-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

1-[4-[(6-amino-5-ethyl-2-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 548.69 g/mol, XLogP of 7.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(6-amino-5-ethyl-2-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 91405632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).