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

C28H27N7O4 — CID 140897928

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

[1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-propan-2-yl-3-pyridinyl)pyrazol-5-yl]urea (PubChem CID 140897928) has the molecular formula C28H27N7O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is [1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-propan-2-yl-3-pyridinyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: [1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-propan-2-yl-3-pyridinyl)pyrazol-5-yl]urea
• PubChem CID: 140897928
• Molecular Formula: C28H27N7O4
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.21
• IUPAC Name: [1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-propan-2-yl-3-pyridinyl)pyrazol-5-yl]urea
• SMILES: COc1cc2ncnc(Oc3cccc(-n4nc(-c5cccnc5C(C)C)cc4NC(N)=O)c3)c2cc1OC
• InChI: InChI=1S/C28H27N7O4/c1-16(2)26-19(9-6-10-30-26)22-14-25(33-28(29)36)35(34-22)17-7-5-8-18(11-17)39-27-20-12-23(37-3)24(38-4)13-21(20)31-15-32-27/h5-16H,1-4H3,(H3,29,33,36)
• InChIKey: KRMWXCOZFFIYOQ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 139.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-propan-2-yl-3-pyridinyl)pyrazol-5-yl]urea (CID 140897928) is [1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-propan-2-yl-3-pyridinyl)pyrazol-5-yl]urea.

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

The canonical SMILES for [1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-propan-2-yl-3-pyridinyl)pyrazol-5-yl]urea is COc1cc2ncnc(Oc3cccc(-n4nc(-c5cccnc5C(C)C)cc4NC(N)=O)c3)c2cc1OC.

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

The InChIKey is KRMWXCOZFFIYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O4/c1-16(2)26-19(9-6-10-30-26)22-14-25(33-28(29)36)35(34-22)17-7-5-8-18(11-17)39-27-20-12-23(37-3)24(38-4)13-21(20)31-15-32-27/h5-16H,1-4H3,(H3,29,33,36).

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

[1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-propan-2-yl-3-pyridinyl)pyrazol-5-yl]urea has a molecular weight of 525.57 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-propan-2-yl-3-pyridinyl)pyrazol-5-yl]urea is sourced from PubChem (CID 140897928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).