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

C27H28ClN7O5S2 — CID 87088373

IUPACethyl 2-[[4-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(CC(=O)N(C)c3ccc(Cl)cc3)cc(NCc3ccc(S(N)(=O)=O)cc3)n2)nc1C
InChIInChI=1S/C27H28ClN7O5S2/c1-4-40-25(37)24-16(2)31-27(41-24)34-26-32-19(14-23(36)35(3)20-9-7-18(28)8-10-20)13-22(33-26)30-15-17-5-11-21(12-6-17)42(29,38)39/h5-13H,4,14-15H2,1-3H3,(H2,29,38,39)(H2,30,31,32,33,34)
InChIKeyQZADLZASECGYCK-UHFFFAOYSA-N
MW630.15 g/mol
LogP4.28
Rot. Bonds11

About 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

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 (PubChem CID 87088373) has the molecular formula C27H28ClN7O5S2 and a molecular weight of 630.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 2-[[4-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID87088373
Molecular FormulaC27H28ClN7O5S2
Molecular Weight630.15 g/mol
Exact Mass629.13
IUPAC Nameethyl 2-[[4-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(CC(=O)N(C)c3ccc(Cl)cc3)cc(NCc3ccc(S(N)(=O)=O)cc3)n2)nc1C
InChIInChI=1S/C27H28ClN7O5S2/c1-4-40-25(37)24-16(2)31-27(41-24)34-26-32-19(14-23(36)35(3)20-9-7-18(28)8-10-20)13-22(33-26)30-15-17-5-11-21(12-6-17)42(29,38)39/h5-13H,4,14-15H2,1-3H3,(H2,29,38,39)(H2,30,31,32,33,34)
InChIKeyQZADLZASECGYCK-UHFFFAOYSA-N
XLogP4.28
TPSA169.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.15
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088307
4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid
CID 141349257
ethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 23545950
4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 135378560
ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 59314617
ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088375
ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde
CID 142196639
1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 23545891
ethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 23545937
ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10054338
ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen
CID 157094812

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(Nc2nc(CC(=O)N(C)c3ccc(Cl)cc3)cc(NCc3ccc(S(N)(=O)=O)cc3)n2)nc1C.
What is the InChIKey of 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?
The InChIKey is QZADLZASECGYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O5S2/c1-4-40-25(37)24-16(2)31-27(41-24)34-26-32-19(14-23(36)35(3)20-9-7-18(28)8-10-20)13-22(33-26)30-15-17-5-11-21(12-6-17)42(29,38)39/h5-13H,4,14-15H2,1-3H3,(H2,29,38,39)(H2,30,31,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 630.15 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87088373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).