6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;sulfane

C48H80N14O7S4 — CID 167645846

About 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;sulfane

6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;sulfane (PubChem CID 167645846) has the molecular formula C48H80N14O7S4 and a molecular weight of 1093.53 g/mol. Its IUPAC name is 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;sulfane.

Molecular Properties

• Compound Name: 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;sulfane
• PubChem CID: 167645846
• Molecular Formula: C48H80N14O7S4
• Molecular Weight: 1093.53 g/mol
• Exact Mass: 1092.52
• IUPAC Name: 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;sulfane
• SMILES: CCc1nc(NCCN)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.S.S
• InChI: InChI=1S/C24H37N7O3S.C15H22N6S.C9H17NO4.2H2S/c1-7-18-28-19(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;1-2-12-19-13(17-7-6-16)8-14(20-12)21-15-18-9-11(22-15)10-4-3-5-10;1-6(7(11)12)10(5)8(13)14-9(2,3)4;;/h13-16H,7-12H2,1-6H3,(H,26,32)(H2,25,27,28,29,30);8-10H,2-7,16H2,1H3,(H2,17,18,19,20,21);6H,1-5H3,(H,11,12);2*1H2/t15-;;6-;;/m0.0../s1
• InChIKey: PVYFBWPRECCUME-YIYVZZFDSA-N
• XLogP: 8.72
• TPSA: 276.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1093.53
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;sulfane?

The IUPAC name of 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;sulfane (CID 167645846) is 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;sulfane.

What is the SMILES notation for 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;sulfane?

The canonical SMILES for 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;sulfane is CCc1nc(NCCN)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.S.S.

What is the InChIKey of 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;sulfane?

The InChIKey is PVYFBWPRECCUME-YIYVZZFDSA-N. The full InChI is InChI=1S/C24H37N7O3S.C15H22N6S.C9H17NO4.2H2S/c1-7-18-28-19(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;1-2-12-19-13(17-7-6-16)8-14(20-12)21-15-18-9-11(22-15)10-4-3-5-10;1-6(7(11)12)10(5)8(13)14-9(2,3)4;;/h13-16H,7-12H2,1-6H3,(H,26,32)(H2,25,27,28,29,30);8-10H,2-7,16H2,1H3,(H2,17,18,19,20,21);6H,1-5H3,(H,11,12);2*1H2/t15-;;6-;;/m0.0../s1.

What are the key properties of 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;sulfane?

6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;sulfane has a molecular weight of 1093.53 g/mol, XLogP of 8.72, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;sulfane is sourced from PubChem (CID 167645846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).