1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(1-morpholin-4-ylpropyl)-3-pyridinyl]naphthalen-1-yl]urea

C36H41N7O2 — CID 22217892

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

1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(1-morpholin-4-ylpropyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 22217892) has the molecular formula C36H41N7O2 and a molecular weight of 603.77 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(1-morpholin-4-ylpropyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(1-morpholin-4-ylpropyl)-3-pyridinyl]naphthalen-1-yl]urea
• PubChem CID: 22217892
• Molecular Formula: C36H41N7O2
• Molecular Weight: 603.77 g/mol
• Exact Mass: 603.33
• IUPAC Name: 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(1-morpholin-4-ylpropyl)-3-pyridinyl]naphthalen-1-yl]urea
• SMILES: CCC(c1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)nc3)c3ccccc23)cn1)N1CCOCC1
• InChI: InChI=1S/C36H41N7O2/c1-6-32(42-17-19-45-20-18-42)31-15-12-25(22-38-31)27-14-16-30(29-10-8-7-9-28(27)29)39-35(44)40-34-21-33(36(3,4)5)41-43(34)26-13-11-24(2)37-23-26/h7-16,21-23,32H,6,17-20H2,1-5H3,(H2,39,40,44)
• InChIKey: MKQIWKMKTHHOCV-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.77
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(1-morpholin-4-ylpropyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 22217892) is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(1-morpholin-4-ylpropyl)-3-pyridinyl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(1-morpholin-4-ylpropyl)-3-pyridinyl]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(1-morpholin-4-ylpropyl)-3-pyridinyl]naphthalen-1-yl]urea is CCC(c1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)nc3)c3ccccc23)cn1)N1CCOCC1.

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

The InChIKey is MKQIWKMKTHHOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O2/c1-6-32(42-17-19-45-20-18-42)31-15-12-25(22-38-31)27-14-16-30(29-10-8-7-9-28(27)29)39-35(44)40-34-21-33(36(3,4)5)41-43(34)26-13-11-24(2)37-23-26/h7-16,21-23,32H,6,17-20H2,1-5H3,(H2,39,40,44).

What are the key properties of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(1-morpholin-4-ylpropyl)-3-pyridinyl]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(1-morpholin-4-ylpropyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 603.77 g/mol, XLogP of 7.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[6-(1-morpholin-4-ylpropyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 22217892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).