tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane

C74H119N23O8S5 — CID 167644896

IUPACtert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane
SMILESCCc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCNC(=O)[C@H](C)NC)cc(Nc2ncc(C3CCC3)s2)n1.CN(C)C/C=C/C(=O)O.S.S
InChIInChI=1S/C25H38N8O2S.C24H37N7O3S.C19H29N7OS.C6H11NO2.2H2S/c1-6-20-29-21(15-22(30-20)31-25-28-16-19(36-25)18-9-7-10-18)26-12-13-27-24(35)17(2)33(5)23(34)11-8-14-32(3)4;1-7-18-28-19(13-20(29-18)30-22-27-14-17(35-22)16-9-8-10-16)25-11-12-26-21(32)15(2)31(6)23(33)34-24(3,4)5;1-4-15-24-16(21-8-9-22-18(27)12(2)20-3)10-17(25-15)26-19-23-11-14(28-19)13-6-5-7-13;1-7(2)5-3-4-6(8)9;;/h8,11,15-18H,6-7,9-10,12-14H2,1-5H3,(H,27,35)(H2,26,28,29,30,31);13-16H,7-12H2,1-6H3,(H,26,32)(H2,25,27,28,29,30);10-13,20H,4-9H2,1-3H3,(H,22,27)(H2,21,23,24,25,26);3-4H,5H2,1-2H3,(H,8,9);2*1H2/b11-8+;;;4-3+;;/t17-;15-;12-;;;/m000.../s1
InChIKeyPSLSQMOECFVSLF-KSQXNVIMSA-N
MW1619.25 g/mol
LogP10.35
Rot. Bonds36

About tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane

tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane (PubChem CID 167644896) has the molecular formula C74H119N23O8S5 and a molecular weight of 1619.25 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane
PubChem CID167644896
Molecular FormulaC74H119N23O8S5
Molecular Weight1619.25 g/mol
Exact Mass1617.82
IUPAC Nametert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane
SMILESCCc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCNC(=O)[C@H](C)NC)cc(Nc2ncc(C3CCC3)s2)n1.CN(C)C/C=C/C(=O)O.S.S
InChIInChI=1S/C25H38N8O2S.C24H37N7O3S.C19H29N7OS.C6H11NO2.2H2S/c1-6-20-29-21(15-22(30-20)31-25-28-16-19(36-25)18-9-7-10-18)26-12-13-27-24(35)17(2)33(5)23(34)11-8-14-32(3)4;1-7-18-28-19(13-20(29-18)30-22-27-14-17(35-22)16-9-8-10-16)25-11-12-26-21(32)15(2)31(6)23(33)34-24(3,4)5;1-4-15-24-16(21-8-9-22-18(27)12(2)20-3)10-17(25-15)26-19-23-11-14(28-19)13-6-5-7-13;1-7(2)5-3-4-6(8)9;;/h8,11,15-18H,6-7,9-10,12-14H2,1-5H3,(H,27,35)(H2,26,28,29,30,31);13-16H,7-12H2,1-6H3,(H,26,32)(H2,25,27,28,29,30);10-13,20H,4-9H2,1-3H3,(H,22,27)(H2,21,23,24,25,26);3-4H,5H2,1-2H3,(H,8,9);2*1H2/b11-8+;;;4-3+;;/t17-;15-;12-;;;/m000.../s1
InChIKeyPSLSQMOECFVSLF-KSQXNVIMSA-N
XLogP10.35
TPSA381.15 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001619.25
LogP ≤ 510.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane?
The IUPAC name of tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane (CID 167644896) is tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane is CCc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCNC(=O)[C@H](C)NC)cc(Nc2ncc(C3CCC3)s2)n1.CN(C)C/C=C/C(=O)O.S.S.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane?
The InChIKey is PSLSQMOECFVSLF-KSQXNVIMSA-N. The full InChI is InChI=1S/C25H38N8O2S.C24H37N7O3S.C19H29N7OS.C6H11NO2.2H2S/c1-6-20-29-21(15-22(30-20)31-25-28-16-19(36-25)18-9-7-10-18)26-12-13-27-24(35)17(2)33(5)23(34)11-8-14-32(3)4;1-7-18-28-19(13-20(29-18)30-22-27-14-17(35-22)16-9-8-10-16)25-11-12-26-21(32)15(2)31(6)23(33)34-24(3,4)5;1-4-15-24-16(21-8-9-22-18(27)12(2)20-3)10-17(25-15)26-19-23-11-14(28-19)13-6-5-7-13;1-7(2)5-3-4-6(8)9;;/h8,11,15-18H,6-7,9-10,12-14H2,1-5H3,(H,27,35)(H2,26,28,29,30,31);13-16H,7-12H2,1-6H3,(H,26,32)(H2,25,27,28,29,30);10-13,20H,4-9H2,1-3H3,(H,22,27)(H2,21,23,24,25,26);3-4H,5H2,1-2H3,(H,8,9);2*1H2/b11-8+;;;4-3+;;/t17-;15-;12-;;;/m000.../s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane?
tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane has a molecular weight of 1619.25 g/mol, XLogP of 10.35, 36 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane is sourced from PubChem (CID 167644896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).