1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea

C22H19F3N6O3S — CID 58267923

IUPAC1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea
SMILESCOc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C(F)(F)F)n(C)n4)c3)c2cc1OC
InChIInChI=1S/C22H19F3N6O3S/c1-31-18(22(23,24)25)10-19(30-31)29-21(32)28-12-5-4-6-13(7-12)35-20-14-8-16(33-2)17(34-3)9-15(14)26-11-27-20/h4-11H,1-3H3,(H2,28,29,30,32)
InChIKeyMFZYNRFOCWFLLG-UHFFFAOYSA-N
MW504.49 g/mol
LogP5.19
Rot. Bonds6

About 1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea

1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea (PubChem CID 58267923) has the molecular formula C22H19F3N6O3S and a molecular weight of 504.49 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea
PubChem CID58267923
Molecular FormulaC22H19F3N6O3S
Molecular Weight504.49 g/mol
Exact Mass504.12
IUPAC Name1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea
SMILESCOc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C(F)(F)F)n(C)n4)c3)c2cc1OC
InChIInChI=1S/C22H19F3N6O3S/c1-31-18(22(23,24)25)10-19(30-31)29-21(32)28-12-5-4-6-13(7-12)35-20-14-8-16(33-2)17(34-3)9-15(14)26-11-27-20/h4-11H,1-3H3,(H2,28,29,30,32)
InChIKeyMFZYNRFOCWFLLG-UHFFFAOYSA-N
XLogP5.19
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-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

Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea
CID 58267764
1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea
CID 121479954
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea
CID 58267964
1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea
CID 121479955
6,7-dimethoxy-4-phenylsulfanylquinazoline
CID 141248835
2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46869851
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-ylsulfanyl)phenyl]urea;hydrochloride
CID 66876496
1-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(5-tert-butyl-1,2-oxazol-3-yl)-[[3-[7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]sulfanylphenyl]carbamoyl]amino]-3-[3-[6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylphenyl]urea
CID 91285141
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea;dihydrochloride
CID 140870669
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea
CID 56658587
1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanyl-N-[[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]carbamoyl]anilino]-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanylphenyl]urea
CID 90991339
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea
CID 58267843

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea?
The IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea (CID 58267923) is 1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea is COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C(F)(F)F)n(C)n4)c3)c2cc1OC.
What is the InChIKey of 1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea?
The InChIKey is MFZYNRFOCWFLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O3S/c1-31-18(22(23,24)25)10-19(30-31)29-21(32)28-12-5-4-6-13(7-12)35-20-14-8-16(33-2)17(34-3)9-15(14)26-11-27-20/h4-11H,1-3H3,(H2,28,29,30,32).
What are the key properties of 1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea?
1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea has a molecular weight of 504.49 g/mol, XLogP of 5.19, 6 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)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea is sourced from PubChem (CID 58267923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).