1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(1-fluoro-2-methylbutan-2-yl)-1-phenylpyrazol-5-yl]urea

C31H31FN6O4 — CID 143865494

About 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(1-fluoro-2-methylbutan-2-yl)-1-phenylpyrazol-5-yl]urea

1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(1-fluoro-2-methylbutan-2-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 143865494) has the molecular formula C31H31FN6O4 and a molecular weight of 570.63 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(1-fluoro-2-methylbutan-2-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(1-fluoro-2-methylbutan-2-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 143865494
• Molecular Formula: C31H31FN6O4
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.24
• IUPAC Name: 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(1-fluoro-2-methylbutan-2-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: CCC(C)(CF)c1cc(NC(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)n(-c2ccccc2)n1
• InChI: InChI=1S/C31H31FN6O4/c1-5-31(2,18-32)27-17-28(38(37-27)21-11-7-6-8-12-21)36-30(39)35-20-10-9-13-22(14-20)42-29-23-15-25(40-3)26(41-4)16-24(23)33-19-34-29/h6-17,19H,5,18H2,1-4H3,(H2,35,36,39)
• InChIKey: CLMDBVDPQKNJJR-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(1-fluoro-2-methylbutan-2-yl)-1-phenylpyrazol-5-yl]urea (CID 143865494) is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(1-fluoro-2-methylbutan-2-yl)-1-phenylpyrazol-5-yl]urea.

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

The canonical SMILES for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(1-fluoro-2-methylbutan-2-yl)-1-phenylpyrazol-5-yl]urea is CCC(C)(CF)c1cc(NC(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)n(-c2ccccc2)n1.

What is the InChIKey of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(1-fluoro-2-methylbutan-2-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is CLMDBVDPQKNJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O4/c1-5-31(2,18-32)27-17-28(38(37-27)21-11-7-6-8-12-21)36-30(39)35-20-10-9-13-22(14-20)42-29-23-15-25(40-3)26(41-4)16-24(23)33-19-34-29/h6-17,19H,5,18H2,1-4H3,(H2,35,36,39).

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

1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(1-fluoro-2-methylbutan-2-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 570.63 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(1-fluoro-2-methylbutan-2-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 143865494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).