1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea

C30H25F4N5O4S — CID 121479955

IUPAC1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea
SMILESCOCCOc1cc2ncnc(Sc3cccc(NC(=O)NC4=CC(C(F)(F)F)=NC4c4ccc(F)cc4)c3)c2cc1OC
InChIInChI=1S/C30H25F4N5O4S/c1-41-10-11-43-25-14-22-21(13-24(25)42-2)28(36-16-35-22)44-20-5-3-4-19(12-20)37-29(40)38-23-15-26(30(32,33)34)39-27(23)17-6-8-18(31)9-7-17/h3-9,12-16,27H,10-11H2,1-2H3,(H2,37,38,40)
InChIKeyXBVBFPBGMQRDQQ-UHFFFAOYSA-N
MW627.62 g/mol
LogP6.72
Rot. Bonds10

About 1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea

1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea (PubChem CID 121479955) has the molecular formula C30H25F4N5O4S and a molecular weight of 627.62 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea
PubChem CID121479955
Molecular FormulaC30H25F4N5O4S
Molecular Weight627.62 g/mol
Exact Mass627.16
IUPAC Name1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea
SMILESCOCCOc1cc2ncnc(Sc3cccc(NC(=O)NC4=CC(C(F)(F)F)=NC4c4ccc(F)cc4)c3)c2cc1OC
InChIInChI=1S/C30H25F4N5O4S/c1-41-10-11-43-25-14-22-21(13-24(25)42-2)28(36-16-35-22)44-20-5-3-4-19(12-20)37-29(40)38-23-15-26(30(32,33)34)39-27(23)17-6-8-18(31)9-7-17/h3-9,12-16,27H,10-11H2,1-2H3,(H2,37,38,40)
InChIKeyXBVBFPBGMQRDQQ-UHFFFAOYSA-N
XLogP6.72
TPSA106.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.62
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea
CID 121479954
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea
CID 58267764
1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea
CID 58267923
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-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea
CID 58267808
2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 57413569
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
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-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 57329328
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)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea
CID 58267940

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea?
The IUPAC name of 1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea (CID 121479955) is 1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea is COCCOc1cc2ncnc(Sc3cccc(NC(=O)NC4=CC(C(F)(F)F)=NC4c4ccc(F)cc4)c3)c2cc1OC.
What is the InChIKey of 1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea?
The InChIKey is XBVBFPBGMQRDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N5O4S/c1-41-10-11-43-25-14-22-21(13-24(25)42-2)28(36-16-35-22)44-20-5-3-4-19(12-20)37-29(40)38-23-15-26(30(32,33)34)39-27(23)17-6-8-18(31)9-7-17/h3-9,12-16,27H,10-11H2,1-2H3,(H2,37,38,40).
What are the key properties of 1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea?
1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea has a molecular weight of 627.62 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea is sourced from PubChem (CID 121479955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).