2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C122H149N27O7S6 — CID 161243095

About 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 161243095) has the molecular formula C122H149N27O7S6 and a molecular weight of 2298.12 g/mol. Its IUPAC name is 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 161243095
• Molecular Formula: C122H149N27O7S6
• Molecular Weight: 2298.12 g/mol
• Exact Mass: 2296.05
• IUPAC Name: 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• SMILES: CCOC(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1.CN(C)C1CCC(Nc2ncnc3sc4ccc(C(N)=O)cc4c23)CC1.CN(C)C1CCC(Nc2ncnc3sc4ccccc4c23)CC1.CN(CC(=O)N1CCCC1)C1CCC(Nc2ncnc3sc4ccccc4c23)CC1.NC(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.c1ccc2c(c1)sc1ncnc(NC3CCC(N4CCOCC4)CC3)c12
• InChI: InChI=1S/C23H29N5OS.C21H25N5O2S.C21H26N4O2S.C20H24N4OS.C19H23N5OS.C18H22N4S/c1-27(14-20(29)28-12-4-5-13-28)17-10-8-16(9-11-17)26-22-21-18-6-2-3-7-19(18)30-23(21)25-15-24-22;22-19(27)13-1-6-17-16(11-13)18-20(23-12-24-21(18)29-17)25-14-2-4-15(5-3-14)26-7-9-28-10-8-26;1-4-27-21(26)13-5-10-17-16(11-13)18-19(22-12-23-20(18)28-17)24-14-6-8-15(9-7-14)25(2)3;1-2-4-17-16(3-1)18-19(21-13-22-20(18)26-17)23-14-5-7-15(8-6-14)24-9-11-25-12-10-24;1-24(2)13-6-4-12(5-7-13)23-18-16-14-9-11(17(20)25)3-8-15(14)26-19(16)22-10-21-18;1-22(2)13-9-7-12(8-10-13)21-17-16-14-5-3-4-6-15(14)23-18(16)20-11-19-17/h2-3,6-7,15-17H,4-5,8-14H2,1H3,(H,24,25,26);1,6,11-12,14-15H,2-5,7-10H2,(H2,22,27)(H,23,24,25);5,10-12,14-15H,4,6-9H2,1-3H3,(H,22,23,24);1-4,13-15H,5-12H2,(H,21,22,23);3,8-10,12-13H,4-7H2,1-2H3,(H2,20,25)(H,21,22,23);3-6,11-13H,7-10H2,1-2H3,(H,19,20,21)
• InChIKey: VAGPYXXIVAWCTH-UHFFFAOYSA-N
• XLogP: 22.68
• TPSA: 397.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2298.12
LogP ≤ 5	22.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 161243095) is 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CCOC(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1.CN(C)C1CCC(Nc2ncnc3sc4ccc(C(N)=O)cc4c23)CC1.CN(C)C1CCC(Nc2ncnc3sc4ccccc4c23)CC1.CN(CC(=O)N1CCCC1)C1CCC(Nc2ncnc3sc4ccccc4c23)CC1.NC(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.c1ccc2c(c1)sc1ncnc(NC3CCC(N4CCOCC4)CC3)c12.

What is the InChIKey of 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The InChIKey is VAGPYXXIVAWCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS.C21H25N5O2S.C21H26N4O2S.C20H24N4OS.C19H23N5OS.C18H22N4S/c1-27(14-20(29)28-12-4-5-13-28)17-10-8-16(9-11-17)26-22-21-18-6-2-3-7-19(18)30-23(21)25-15-24-22;22-19(27)13-1-6-17-16(11-13)18-20(23-12-24-21(18)29-17)25-14-2-4-15(5-3-14)26-7-9-28-10-8-26;1-4-27-21(26)13-5-10-17-16(11-13)18-19(22-12-23-20(18)28-17)24-14-6-8-15(9-7-14)25(2)3;1-2-4-17-16(3-1)18-19(21-13-22-20(18)26-17)23-14-5-7-15(8-6-14)24-9-11-25-12-10-24;1-24(2)13-6-4-12(5-7-13)23-18-16-14-9-11(17(20)25)3-8-15(14)26-19(16)22-10-21-18;1-22(2)13-9-7-12(8-10-13)21-17-16-14-5-3-4-6-15(14)23-18(16)20-11-19-17/h2-3,6-7,15-17H,4-5,8-14H2,1H3,(H,24,25,26);1,6,11-12,14-15H,2-5,7-10H2,(H2,22,27)(H,23,24,25);5,10-12,14-15H,4,6-9H2,1-3H3,(H,22,23,24);1-4,13-15H,5-12H2,(H,21,22,23);3,8-10,12-13H,4-7H2,1-2H3,(H2,20,25)(H,21,22,23);3-6,11-13H,7-10H2,1-2H3,(H,19,20,21).

What are the key properties of 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 2298.12 g/mol, XLogP of 22.68, 24 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 161243095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).