1-[3-tert-butyl-1-(2-oxopiperidin-4-yl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

C29H33N7O5 — CID 76750541

About 1-[3-tert-butyl-1-(2-oxopiperidin-4-yl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

1-[3-tert-butyl-1-(2-oxopiperidin-4-yl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 76750541) has the molecular formula C29H33N7O5 and a molecular weight of 559.63 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(2-oxopiperidin-4-yl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(2-oxopiperidin-4-yl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
• PubChem CID: 76750541
• Molecular Formula: C29H33N7O5
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.25
• IUPAC Name: 1-[3-tert-butyl-1-(2-oxopiperidin-4-yl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
• SMILES: COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C4CCNC(=O)C4)c3)c2cc1OC
• InChI: InChI=1S/C29H33N7O5/c1-29(2,3)24-15-25(36(35-24)18-9-10-30-26(37)12-18)34-28(38)33-17-7-6-8-19(11-17)41-27-20-13-22(39-4)23(40-5)14-21(20)31-16-32-27/h6-8,11,13-16,18H,9-10,12H2,1-5H3,(H,30,37)(H2,33,34,38)
• InChIKey: WVPLKJCWTHZQPF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 141.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(2-oxopiperidin-4-yl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(2-oxopiperidin-4-yl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (CID 76750541) is 1-[3-tert-butyl-1-(2-oxopiperidin-4-yl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(2-oxopiperidin-4-yl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(2-oxopiperidin-4-yl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C4CCNC(=O)C4)c3)c2cc1OC.

What is the InChIKey of 1-[3-tert-butyl-1-(2-oxopiperidin-4-yl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?

The InChIKey is WVPLKJCWTHZQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O5/c1-29(2,3)24-15-25(36(35-24)18-9-10-30-26(37)12-18)34-28(38)33-17-7-6-8-19(11-17)41-27-20-13-22(39-4)23(40-5)14-21(20)31-16-32-27/h6-8,11,13-16,18H,9-10,12H2,1-5H3,(H,30,37)(H2,33,34,38).

What are the key properties of 1-[3-tert-butyl-1-(2-oxopiperidin-4-yl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?

1-[3-tert-butyl-1-(2-oxopiperidin-4-yl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 559.63 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(2-oxopiperidin-4-yl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 76750541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).