ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C23H30N6O5S2 — CID 87088307

IUPACethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)cc(NCC(C)OC)n2)nc1C
InChIInChI=1S/C23H30N6O5S2/c1-6-34-21(30)20-15(3)26-23(35-20)29-22-27-18(24-12-14(2)33-4)11-19(28-22)25-13-16-7-9-17(10-8-16)36(5,31)32/h7-11,14H,6,12-13H2,1-5H3,(H3,24,25,26,27,28,29)
InChIKeyQVQBYJKASFWRKB-UHFFFAOYSA-N
MW534.66 g/mol
LogP3.62
Rot. Bonds12

About ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87088307) has the molecular formula C23H30N6O5S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID87088307
Molecular FormulaC23H30N6O5S2
Molecular Weight534.66 g/mol
Exact Mass534.17
IUPAC Nameethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)cc(NCC(C)OC)n2)nc1C
InChIInChI=1S/C23H30N6O5S2/c1-6-34-21(30)20-15(3)26-23(35-20)29-22-27-18(24-12-14(2)33-4)11-19(28-22)25-13-16-7-9-17(10-8-16)36(5,31)32/h7-11,14H,6,12-13H2,1-5H3,(H3,24,25,26,27,28,29)
InChIKeyQVQBYJKASFWRKB-UHFFFAOYSA-N
XLogP3.62
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)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-[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
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-[[[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
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
ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 175354657
4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 22222233
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-[[6-(3-imidazol-1-ylpropylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10188799
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-[[4-(3-carbamoylpiperazin-1-yl)-6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 91209541

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87088307) is ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)cc(NCC(C)OC)n2)nc1C.
What is the InChIKey of ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is QVQBYJKASFWRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O5S2/c1-6-34-21(30)20-15(3)26-23(35-20)29-22-27-18(24-12-14(2)33-4)11-19(28-22)25-13-16-7-9-17(10-8-16)36(5,31)32/h7-11,14H,6,12-13H2,1-5H3,(H3,24,25,26,27,28,29).
What are the key properties of ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 534.66 g/mol, XLogP of 3.62, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87088307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).