lithium;alumane;tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;hydride

C71H111AlLiN11O7S3 — CID 157409076

About lithium;alumane;tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;hydride

lithium;alumane;tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;hydride (PubChem CID 157409076) has the molecular formula C71H111AlLiN11O7S3 and a molecular weight of 1360.86 g/mol. Its IUPAC name is lithium;alumane;tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;hydride.

Molecular Properties

• Compound Name: lithium;alumane;tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;hydride
• PubChem CID: 157409076
• Molecular Formula: C71H111AlLiN11O7S3
• Molecular Weight: 1360.86 g/mol
• Exact Mass: 1359.78
• IUPAC Name: lithium;alumane;tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;hydride
• SMILES: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCC1CCc2c(sc3ncnc(NC4CCC(CC(=O)OC(C)(C)C)CC4)c23)C1.CCC1CCc2c(sc3ncnc(NC4CCC(N)CC4)c23)C1.CCC1CCc2c(sc3ncnc(NC4CCC(NC)CC4)c23)C1.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C24H35N3O2S.C19H28N4S.C18H26N4S.C10H18O5.Al.Li.4H/c1-5-15-8-11-18-19(12-15)30-23-21(18)22(25-14-26-23)27-17-9-6-16(7-10-17)13-20(28)29-24(2,3)4;1-3-12-4-9-15-16(10-12)24-19-17(15)18(21-11-22-19)23-14-7-5-13(20-2)6-8-14;1-2-11-3-8-14-15(9-11)23-18-16(14)17(20-10-21-18)22-13-6-4-12(19)5-7-13;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;;;;;;/h14-17H,5-13H2,1-4H3,(H,25,26,27);11-14,20H,3-10H2,1-2H3,(H,21,22,23);10-13H,2-9,19H2,1H3,(H,20,21,22);1-6H3;;;;;;/q;;;;;+1;;;;-1
• InChIKey: QDVOXGDVSSYMHS-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 239.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.86
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;hydride?

The IUPAC name of lithium;alumane;tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;hydride (CID 157409076) is lithium;alumane;tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;hydride.

What is the SMILES notation for lithium;alumane;tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;hydride?

The canonical SMILES for lithium;alumane;tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;hydride is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCC1CCc2c(sc3ncnc(NC4CCC(CC(=O)OC(C)(C)C)CC4)c23)C1.CCC1CCc2c(sc3ncnc(NC4CCC(N)CC4)c23)C1.CCC1CCc2c(sc3ncnc(NC4CCC(NC)CC4)c23)C1.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;hydride?

The InChIKey is QDVOXGDVSSYMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2S.C19H28N4S.C18H26N4S.C10H18O5.Al.Li.4H/c1-5-15-8-11-18-19(12-15)30-23-21(18)22(25-14-26-23)27-17-9-6-16(7-10-17)13-20(28)29-24(2,3)4;1-3-12-4-9-15-16(10-12)24-19-17(15)18(21-11-22-19)23-14-7-5-13(20-2)6-8-14;1-2-11-3-8-14-15(9-11)23-18-16(14)17(20-10-21-18)22-13-6-4-12(19)5-7-13;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;;;;;;/h14-17H,5-13H2,1-4H3,(H,25,26,27);11-14,20H,3-10H2,1-2H3,(H,21,22,23);10-13H,2-9,19H2,1H3,(H,20,21,22);1-6H3;;;;;;/q;;;;;+1;;;;-1.

What are the key properties of lithium;alumane;tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;hydride?

lithium;alumane;tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;hydride has a molecular weight of 1360.86 g/mol, XLogP of 12.75, 12 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;hydride is sourced from PubChem (CID 157409076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).