1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]urea

C30H27F3N6O4 — CID 56954225

IUPAC1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)nn4-c4ccccc4)c3)c2cc1OC
InChIInChI=1S/C30H27F3N6O4/c1-29(2,30(31,32)33)25-16-26(39(38-25)19-10-6-5-7-11-19)37-28(40)36-18-9-8-12-20(13-18)43-27-21-14-23(41-3)24(42-4)15-22(21)34-17-35-27/h5-17H,1-4H3,(H2,36,37,40)
InChIKeyBRCZUXCMGBYEJZ-UHFFFAOYSA-N
MW592.58 g/mol
LogP7.11
Rot. Bonds8

About 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]urea

1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]urea (PubChem CID 56954225) has the molecular formula C30H27F3N6O4 and a molecular weight of 592.58 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]urea
PubChem CID56954225
Molecular FormulaC30H27F3N6O4
Molecular Weight592.58 g/mol
Exact Mass592.20
IUPAC Name1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)nn4-c4ccccc4)c3)c2cc1OC
InChIInChI=1S/C30H27F3N6O4/c1-29(2,30(31,32)33)25-16-26(39(38-25)19-10-6-5-7-11-19)37-28(40)36-18-9-8-12-20(13-18)43-27-21-14-23(41-3)24(42-4)15-22(21)34-17-35-27/h5-17H,1-4H3,(H2,36,37,40)
InChIKeyBRCZUXCMGBYEJZ-UHFFFAOYSA-N
XLogP7.11
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.58
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]urea?
The IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]urea (CID 56954225) is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)nn4-c4ccccc4)c3)c2cc1OC.
What is the InChIKey of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]urea?
The InChIKey is BRCZUXCMGBYEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O4/c1-29(2,30(31,32)33)25-16-26(39(38-25)19-10-6-5-7-11-19)37-28(40)36-18-9-8-12-20(13-18)43-27-21-14-23(41-3)24(42-4)15-22(21)34-17-35-27/h5-17H,1-4H3,(H2,36,37,40).
What are the key properties of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]urea?
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]urea has a molecular weight of 592.58 g/mol, XLogP of 7.11, 8 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-[1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]urea is sourced from PubChem (CID 56954225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).