(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

C50H80N16O5S3 — CID 167653655

About (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

(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 167653655) has the molecular formula C50H80N16O5S3 and a molecular weight of 1081.50 g/mol. Its IUPAC name is (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 Name: (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: 167653655
• Molecular Formula: C50H80N16O5S3
• Molecular Weight: 1081.50 g/mol
• Exact Mass: 1080.57
• IUPAC Name: (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
• SMILES: 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)NC)cc(Nc2ncc(C3CCC3)s2)n1.CN(C)C/C=C/C(=O)O.S
• InChI: InChI=1S/C25H38N8O2S.C19H29N7OS.C6H11NO2.H2S/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;1-4-15-24-16(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);10-13,20H,4-9H2,1-3H3,(H,22,27)(H2,21,23,24,25,26);3-4H,5H2,1-2H3,(H,8,9);1H2/b11-8+;;4-3+;/t17-;12-;;/m00../s1
• InChIKey: QYARGVLHNCBRQI-GLMOJMFMSA-N
• XLogP: 5.94
• TPSA: 259.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1081.50
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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 (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 167653655) is (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 (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 (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)NC)cc(Nc2ncc(C3CCC3)s2)n1.CN(C)C/C=C/C(=O)O.S.

What is the InChIKey of (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 QYARGVLHNCBRQI-GLMOJMFMSA-N. The full InChI is InChI=1S/C25H38N8O2S.C19H29N7OS.C6H11NO2.H2S/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;1-4-15-24-16(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);10-13,20H,4-9H2,1-3H3,(H,22,27)(H2,21,23,24,25,26);3-4H,5H2,1-2H3,(H,8,9);1H2/b11-8+;;4-3+;/t17-;12-;;/m00../s1.

What are the key properties of (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?

(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 1081.50 g/mol, XLogP of 5.94, 26 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (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 167653655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).