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

C30H31N7O4 — CID 58267962

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

1-[3-tert-butyl-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 58267962) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
• PubChem CID: 58267962
• Molecular Formula: C30H31N7O4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: 1-[3-tert-butyl-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
• SMILES: COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccnc(C)c4)c3)c2cc1OC
• InChI: InChI=1S/C30H31N7O4/c1-18-12-20(10-11-31-18)37-27(16-26(36-37)30(2,3)4)35-29(38)34-19-8-7-9-21(13-19)41-28-22-14-24(39-5)25(40-6)15-23(22)32-17-33-28/h7-17H,1-6H3,(H2,34,35,38)
• InChIKey: HQRSXASPAMAMDF-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 125.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (CID 58267962) is 1-[3-tert-butyl-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccnc(C)c4)c3)c2cc1OC.

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

The InChIKey is HQRSXASPAMAMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O4/c1-18-12-20(10-11-31-18)37-27(16-26(36-37)30(2,3)4)35-29(38)34-19-8-7-9-21(13-19)41-28-22-14-24(39-5)25(40-6)15-23(22)32-17-33-28/h7-17H,1-6H3,(H2,34,35,38).

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

1-[3-tert-butyl-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 553.62 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 58267962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).