tert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone

C70H79N15O9S4 — CID 167604515

IUPACtert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone
SMILESCC(C)(C)c1ncc(C(=O)O)s1.Cc1ccc(S(=O)(=O)N2CCC(CC(=O)c3cnc(C(C)(C)C)s3)c3ccc(-c4ccnc(Nc5cnn(C)c5)n4)cc32)cc1.Cc1ccc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)c3ccc(-c4ccnc(Nc5cnn(C)c5)n4)cc32)cc1
InChIInChI=1S/C33H35N7O3S2.C29H33N7O4S.C8H11NO2S/c1-21-6-9-25(10-7-21)45(42,43)40-15-13-22(17-29(41)30-19-35-31(44-30)33(2,3)4)26-11-8-23(16-28(26)40)27-12-14-34-32(38-27)37-24-18-36-39(5)20-24;1-19-6-9-22(10-7-19)41(38,39)36-15-13-25(34-28(37)40-29(2,3)4)23-11-8-20(16-26(23)36)24-12-14-30-27(33-24)32-21-17-31-35(5)18-21;1-8(2,3)7-9-4-5(12-7)6(10)11/h6-12,14,16,18-20,22H,13,15,17H2,1-5H3,(H,34,37,38);6-12,14,16-18,25H,13,15H2,1-5H3,(H,34,37)(H,30,32,33);4H,1-3H3,(H,10,11)
InChIKeyKESKNICTOVMRMC-UHFFFAOYSA-N
MW1402.77 g/mol
LogP13.87
Rot. Bonds15

About tert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone

tert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone (PubChem CID 167604515) has the molecular formula C70H79N15O9S4 and a molecular weight of 1402.77 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone.

Molecular Properties

Compound Nametert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone
PubChem CID167604515
Molecular FormulaC70H79N15O9S4
Molecular Weight1402.77 g/mol
Exact Mass1401.51
IUPAC Nametert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone
SMILESCC(C)(C)c1ncc(C(=O)O)s1.Cc1ccc(S(=O)(=O)N2CCC(CC(=O)c3cnc(C(C)(C)C)s3)c3ccc(-c4ccnc(Nc5cnn(C)c5)n4)cc32)cc1.Cc1ccc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)c3ccc(-c4ccnc(Nc5cnn(C)c5)n4)cc32)cc1
InChIInChI=1S/C33H35N7O3S2.C29H33N7O4S.C8H11NO2S/c1-21-6-9-25(10-7-21)45(42,43)40-15-13-22(17-29(41)30-19-35-31(44-30)33(2,3)4)26-11-8-23(16-28(26)40)27-12-14-34-32(38-27)37-24-18-36-39(5)20-24;1-19-6-9-22(10-7-19)41(38,39)36-15-13-25(34-28(37)40-29(2,3)4)23-11-8-20(16-26(23)36)24-12-14-30-27(33-24)32-21-17-31-35(5)18-21;1-8(2,3)7-9-4-5(12-7)6(10)11/h6-12,14,16,18-20,22H,13,15,17H2,1-5H3,(H,34,37,38);6-12,14,16-18,25H,13,15H2,1-5H3,(H,34,37)(H,30,32,33);4H,1-3H3,(H,10,11)
InChIKeyKESKNICTOVMRMC-UHFFFAOYSA-N
XLogP13.87
TPSA304.50 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.77
LogP ≤ 513.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze tert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone?
The IUPAC name of tert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone (CID 167604515) is tert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone.
What is the SMILES notation for tert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone?
The canonical SMILES for tert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone is CC(C)(C)c1ncc(C(=O)O)s1.Cc1ccc(S(=O)(=O)N2CCC(CC(=O)c3cnc(C(C)(C)C)s3)c3ccc(-c4ccnc(Nc5cnn(C)c5)n4)cc32)cc1.Cc1ccc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)c3ccc(-c4ccnc(Nc5cnn(C)c5)n4)cc32)cc1.
What is the InChIKey of tert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone?
The InChIKey is KESKNICTOVMRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O3S2.C29H33N7O4S.C8H11NO2S/c1-21-6-9-25(10-7-21)45(42,43)40-15-13-22(17-29(41)30-19-35-31(44-30)33(2,3)4)26-11-8-23(16-28(26)40)27-12-14-34-32(38-27)37-24-18-36-39(5)20-24;1-19-6-9-22(10-7-19)41(38,39)36-15-13-25(34-28(37)40-29(2,3)4)23-11-8-20(16-26(23)36)24-12-14-30-27(33-24)32-21-17-31-35(5)18-21;1-8(2,3)7-9-4-5(12-7)6(10)11/h6-12,14,16,18-20,22H,13,15,17H2,1-5H3,(H,34,37,38);6-12,14,16-18,25H,13,15H2,1-5H3,(H,34,37)(H,30,32,33);4H,1-3H3,(H,10,11).
What are the key properties of tert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone?
tert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone has a molecular weight of 1402.77 g/mol, XLogP of 13.87, 15 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone is sourced from PubChem (CID 167604515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).