4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-([1]benzothiolo[2,3-d]pyrimidin-4-yloxy)-N,N-dimethylcyclohexan-1-amine;[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol

C115H138N22O7S6 — CID 159952693

About 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-([1]benzothiolo[2,3-d]pyrimidin-4-yloxy)-N,N-dimethylcyclohexan-1-amine;[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol

4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-([1]benzothiolo[2,3-d]pyrimidin-4-yloxy)-N,N-dimethylcyclohexan-1-amine;[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol (PubChem CID 159952693) has the molecular formula C115H138N22O7S6 and a molecular weight of 2132.92 g/mol. Its IUPAC name is 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-([1]benzothiolo[2,3-d]pyrimidin-4-yloxy)-N,N-dimethylcyclohexan-1-amine;[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol.

Molecular Properties

• Compound Name: 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-([1]benzothiolo[2,3-d]pyrimidin-4-yloxy)-N,N-dimethylcyclohexan-1-amine;[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol
• PubChem CID: 159952693
• Molecular Formula: C115H138N22O7S6
• Molecular Weight: 2132.92 g/mol
• Exact Mass: 2130.94
• IUPAC Name: 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-([1]benzothiolo[2,3-d]pyrimidin-4-yloxy)-N,N-dimethylcyclohexan-1-amine;[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol
• SMILES: CCC1CCC(Nc2ncnc3sc4ccccc4c23)CC1.CCOC(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.CN(C)C1CCC(Nc2ncnc3sc4ccc(CO)cc4c23)CC1.CN(C)C1CCC(Oc2ncnc3sc4ccccc4c23)CC1.NC1CCC(Nc2ncnc3sc4ccccc4c23)CC1.OCc1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1
• InChI: InChI=1S/C23H28N4O3S.C21H26N4O2S.C19H24N4OS.C18H21N3OS.C18H21N3S.C16H18N4S/c1-2-30-23(28)15-3-8-19-18(13-15)20-21(24-14-25-22(20)31-19)26-16-4-6-17(7-5-16)27-9-11-29-12-10-27;26-12-14-1-6-18-17(11-14)19-20(22-13-23-21(19)28-18)24-15-2-4-16(5-3-15)25-7-9-27-10-8-25;1-23(2)14-6-4-13(5-7-14)22-18-17-15-9-12(10-24)3-8-16(15)25-19(17)21-11-20-18;1-21(2)12-7-9-13(10-8-12)22-17-16-14-5-3-4-6-15(14)23-18(16)20-11-19-17;1-2-12-7-9-13(10-8-12)21-17-16-14-5-3-4-6-15(14)22-18(16)20-11-19-17;17-10-5-7-11(8-6-10)20-15-14-12-3-1-2-4-13(12)21-16(14)19-9-18-15/h3,8,13-14,16-17H,2,4-7,9-12H2,1H3,(H,24,25,26);1,6,11,13,15-16,26H,2-5,7-10,12H2,(H,22,23,24);3,8-9,11,13-14,24H,4-7,10H2,1-2H3,(H,20,21,22);3-6,11-13H,7-10H2,1-2H3;3-6,11-13H,2,7-10H2,1H3,(H,19,20,21);1-4,9-11H,5-8,17H2,(H,18,19,20)
• InChIKey: OCHTVIORKSTELS-UHFFFAOYSA-N
• XLogP: 23.94
• TPSA: 348.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 21
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2132.92
LogP ≤ 5	23.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-([1]benzothiolo[2,3-d]pyrimidin-4-yloxy)-N,N-dimethylcyclohexan-1-amine;[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol?

The IUPAC name of 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-([1]benzothiolo[2,3-d]pyrimidin-4-yloxy)-N,N-dimethylcyclohexan-1-amine;[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol (CID 159952693) is 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-([1]benzothiolo[2,3-d]pyrimidin-4-yloxy)-N,N-dimethylcyclohexan-1-amine;[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol.

What is the SMILES notation for 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-([1]benzothiolo[2,3-d]pyrimidin-4-yloxy)-N,N-dimethylcyclohexan-1-amine;[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol?

The canonical SMILES for 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-([1]benzothiolo[2,3-d]pyrimidin-4-yloxy)-N,N-dimethylcyclohexan-1-amine;[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol is CCC1CCC(Nc2ncnc3sc4ccccc4c23)CC1.CCOC(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.CN(C)C1CCC(Nc2ncnc3sc4ccc(CO)cc4c23)CC1.CN(C)C1CCC(Oc2ncnc3sc4ccccc4c23)CC1.NC1CCC(Nc2ncnc3sc4ccccc4c23)CC1.OCc1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.

What is the InChIKey of 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-([1]benzothiolo[2,3-d]pyrimidin-4-yloxy)-N,N-dimethylcyclohexan-1-amine;[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol?

The InChIKey is OCHTVIORKSTELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S.C21H26N4O2S.C19H24N4OS.C18H21N3OS.C18H21N3S.C16H18N4S/c1-2-30-23(28)15-3-8-19-18(13-15)20-21(24-14-25-22(20)31-19)26-16-4-6-17(7-5-16)27-9-11-29-12-10-27;26-12-14-1-6-18-17(11-14)19-20(22-13-23-21(19)28-18)24-15-2-4-16(5-3-15)25-7-9-27-10-8-25;1-23(2)14-6-4-13(5-7-14)22-18-17-15-9-12(10-24)3-8-16(15)25-19(17)21-11-20-18;1-21(2)12-7-9-13(10-8-12)22-17-16-14-5-3-4-6-15(14)23-18(16)20-11-19-17;1-2-12-7-9-13(10-8-12)21-17-16-14-5-3-4-6-15(14)22-18(16)20-11-19-17;17-10-5-7-11(8-6-10)20-15-14-12-3-1-2-4-13(12)21-16(14)19-9-18-15/h3,8,13-14,16-17H,2,4-7,9-12H2,1H3,(H,24,25,26);1,6,11,13,15-16,26H,2-5,7-10,12H2,(H,22,23,24);3,8-9,11,13-14,24H,4-7,10H2,1-2H3,(H,20,21,22);3-6,11-13H,7-10H2,1-2H3;3-6,11-13H,2,7-10H2,1H3,(H,19,20,21);1-4,9-11H,5-8,17H2,(H,18,19,20).

What are the key properties of 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-([1]benzothiolo[2,3-d]pyrimidin-4-yloxy)-N,N-dimethylcyclohexan-1-amine;[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol?

4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-([1]benzothiolo[2,3-d]pyrimidin-4-yloxy)-N,N-dimethylcyclohexan-1-amine;[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol has a molecular weight of 2132.92 g/mol, XLogP of 23.94, 21 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-([1]benzothiolo[2,3-d]pyrimidin-4-yloxy)-N,N-dimethylcyclohexan-1-amine;[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol is sourced from PubChem (CID 159952693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).