ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen

C24H25F3N6O6S2 — CID 157094812

IUPACethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)c3cc(OC)c(OC)cc3n2)nc1C(F)(F)F.[H][H]
InChIInChI=1S/C24H23F3N6O6S2.H2/c1-4-39-21(34)18-19(24(25,26)27)31-23(40-18)33-22-30-15-10-17(38-3)16(37-2)9-14(15)20(32-22)29-11-12-5-7-13(8-6-12)41(28,35)36;/h5-10H,4,11H2,1-3H3,(H2,28,35,36)(H2,29,30,31,32,33);1H
InChIKeyAFBURIVQVFGDGZ-UHFFFAOYSA-N
MW614.63 g/mol
LogP4.55
Rot. Bonds10

About ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen

ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen (PubChem CID 157094812) has the molecular formula C24H25F3N6O6S2 and a molecular weight of 614.63 g/mol. Its IUPAC name is ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nameethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen
PubChem CID157094812
Molecular FormulaC24H25F3N6O6S2
Molecular Weight614.63 g/mol
Exact Mass614.12
IUPAC Nameethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)c3cc(OC)c(OC)cc3n2)nc1C(F)(F)F.[H][H]
InChIInChI=1S/C24H23F3N6O6S2.H2/c1-4-39-21(34)18-19(24(25,26)27)31-23(40-18)33-22-30-15-10-17(38-3)16(37-2)9-14(15)20(32-22)29-11-12-5-7-13(8-6-12)41(28,35)36;/h5-10H,4,11H2,1-3H3,(H2,28,35,36)(H2,29,30,31,32,33);1H
InChIKeyAFBURIVQVFGDGZ-UHFFFAOYSA-N
XLogP4.55
TPSA167.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.63
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
CID 22222239
ethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 90731762
ethyl 2-[[6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10144129
ethyl 4-methyl-2-[[4-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87088189
ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 142196719
4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid
CID 21003534
N-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6,7-dimethoxyquinazolin-4-amine;N-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-methoxyquinazolin-4-amine;4-[[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]methyl]benzenesulfonamide;4-[[(7-methoxy-2-methylquinazolin-4-yl)amino]methyl]benzenesulfonamide
CID 162253272
ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84562338
ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088307
ethyl 2-[[4-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088373
4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid
CID 70036120
ethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 25107424

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen?
The IUPAC name of ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen (CID 157094812) is ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen.
What is the SMILES notation for ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen?
The canonical SMILES for ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen is CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)c3cc(OC)c(OC)cc3n2)nc1C(F)(F)F.[H][H].
What is the InChIKey of ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen?
The InChIKey is AFBURIVQVFGDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O6S2.H2/c1-4-39-21(34)18-19(24(25,26)27)31-23(40-18)33-22-30-15-10-17(38-3)16(37-2)9-14(15)20(32-22)29-11-12-5-7-13(8-6-12)41(28,35)36;/h5-10H,4,11H2,1-3H3,(H2,28,35,36)(H2,29,30,31,32,33);1H.
What are the key properties of ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen?
ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen has a molecular weight of 614.63 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen is sourced from PubChem (CID 157094812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).