1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]naphthalen-1-yl]urea

C37H42N6O4 — CID 11570946

About 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]naphthalen-1-yl]urea (PubChem CID 11570946) has the molecular formula C37H42N6O4 and a molecular weight of 634.78 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]naphthalen-1-yl]urea
• PubChem CID: 11570946
• Molecular Formula: C37H42N6O4
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.33
• IUPAC Name: 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]naphthalen-1-yl]urea
• SMILES: COc1cc(OCCN2CCOCC2)cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)nc3)c3ccccc23)c1
• InChI: InChI=1S/C37H42N6O4/c1-25-10-11-27(24-38-25)43-35(23-34(41-43)37(2,3)4)40-36(44)39-33-13-12-30(31-8-6-7-9-32(31)33)26-20-28(45-5)22-29(21-26)47-19-16-42-14-17-46-18-15-42/h6-13,20-24H,14-19H2,1-5H3,(H2,39,40,44)
• InChIKey: JAYHQWUBYOMJDE-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 102.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]naphthalen-1-yl]urea (CID 11570946) is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]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-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]naphthalen-1-yl]urea is COc1cc(OCCN2CCOCC2)cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)nc3)c3ccccc23)c1.

What is the InChIKey of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]naphthalen-1-yl]urea?

The InChIKey is JAYHQWUBYOMJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O4/c1-25-10-11-27(24-38-25)43-35(23-34(41-43)37(2,3)4)40-36(44)39-33-13-12-30(31-8-6-7-9-32(31)33)26-20-28(45-5)22-29(21-26)47-19-16-42-14-17-46-18-15-42/h6-13,20-24H,14-19H2,1-5H3,(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-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]naphthalen-1-yl]urea has a molecular weight of 634.78 g/mol, XLogP of 7.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]naphthalen-1-yl]urea is sourced from PubChem (CID 11570946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).