12-N-cyclohexyl-10-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(4-piperazin-1-ylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine;10-N-(1H-imidazol-2-yl)-12-N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine

C112H148N32O4S5 — CID 157464508

About 12-N-cyclohexyl-10-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(4-piperazin-1-ylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine;10-N-(1H-imidazol-2-yl)-12-N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine

12-N-cyclohexyl-10-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(4-piperazin-1-ylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine;10-N-(1H-imidazol-2-yl)-12-N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine (PubChem CID 157464508) has the molecular formula C112H148N32O4S5 and a molecular weight of 2166.97 g/mol. Its IUPAC name is 12-N-cyclohexyl-10-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(4-piperazin-1-ylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine;10-N-(1H-imidazol-2-yl)-12-N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine.

Molecular Properties

• Compound Name: 12-N-cyclohexyl-10-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(4-piperazin-1-ylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine;10-N-(1H-imidazol-2-yl)-12-N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine
• PubChem CID: 157464508
• Molecular Formula: C112H148N32O4S5
• Molecular Weight: 2166.97 g/mol
• Exact Mass: 2165.10
• IUPAC Name: 12-N-cyclohexyl-10-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(4-piperazin-1-ylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine;10-N-(1H-imidazol-2-yl)-12-N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine
• SMILES: CN(C)C1CCC(Oc2nc(Nc3ccc(N4CCNCC4)cc3)nc3sc4c(c23)CCC4)CC1.CN(C)C1CCC(Oc2nc(Nc3cnn(C)c3)nc3sc4c(c23)CCC4)CC1.Cn1cc(Nc2nc(NC3CCCCC3)c3c4c(sc3n2)CCC4)cn1.c1c[nH]c(Nc2nc(NC3CCC(N4CCOCC4)CC3)c3c4c(sc3n2)CCC4)n1.c1c[nH]c(Nc2nc(NC3CCC(N4CCOCC4)CC3)c3c4c(sc3n2)CCCC4)n1
• InChI: InChI=1S/C27H36N6OS.C23H31N7OS.C22H29N7OS.C21H28N6OS.C19H24N6S/c1-32(2)19-10-12-21(13-11-19)34-25-24-22-4-3-5-23(22)35-26(24)31-27(30-25)29-18-6-8-20(9-7-18)33-16-14-28-15-17-33;1-2-4-18-17(3-1)19-20(27-23(28-21(19)32-18)29-22-24-9-10-25-22)26-15-5-7-16(8-6-15)30-11-13-31-14-12-30;1-2-16-17(3-1)31-20-18(16)19(26-22(27-20)28-21-23-8-9-24-21)25-14-4-6-15(7-5-14)29-10-12-30-13-11-29;1-26(2)14-7-9-15(10-8-14)28-19-18-16-5-4-6-17(16)29-20(18)25-21(24-19)23-13-11-22-27(3)12-13;1-25-11-13(10-20-25)22-19-23-17(21-12-6-3-2-4-7-12)16-14-8-5-9-15(14)26-18(16)24-19/h6-9,19,21,28H,3-5,10-17H2,1-2H3,(H,29,30,31);9-10,15-16H,1-8,11-14H2,(H3,24,25,26,27,28,29);8-9,14-15H,1-7,10-13H2,(H3,23,24,25,26,27,28);11-12,14-15H,4-10H2,1-3H3,(H,23,24,25);10-12H,2-9H2,1H3,(H2,21,22,23,24)
• InChIKey: BUHSOCPQRVVOHO-UHFFFAOYSA-N
• XLogP: 20.69
• TPSA: 383.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 25
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2166.97
LogP ≤ 5	20.69
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-N-cyclohexyl-10-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(4-piperazin-1-ylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine;10-N-(1H-imidazol-2-yl)-12-N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine?

The IUPAC name of 12-N-cyclohexyl-10-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(4-piperazin-1-ylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine;10-N-(1H-imidazol-2-yl)-12-N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine (CID 157464508) is 12-N-cyclohexyl-10-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(4-piperazin-1-ylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine;10-N-(1H-imidazol-2-yl)-12-N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine.

What is the SMILES notation for 12-N-cyclohexyl-10-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(4-piperazin-1-ylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine;10-N-(1H-imidazol-2-yl)-12-N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine?

The canonical SMILES for 12-N-cyclohexyl-10-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(4-piperazin-1-ylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine;10-N-(1H-imidazol-2-yl)-12-N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine is CN(C)C1CCC(Oc2nc(Nc3ccc(N4CCNCC4)cc3)nc3sc4c(c23)CCC4)CC1.CN(C)C1CCC(Oc2nc(Nc3cnn(C)c3)nc3sc4c(c23)CCC4)CC1.Cn1cc(Nc2nc(NC3CCCCC3)c3c4c(sc3n2)CCC4)cn1.c1c[nH]c(Nc2nc(NC3CCC(N4CCOCC4)CC3)c3c4c(sc3n2)CCC4)n1.c1c[nH]c(Nc2nc(NC3CCC(N4CCOCC4)CC3)c3c4c(sc3n2)CCCC4)n1.

What is the InChIKey of 12-N-cyclohexyl-10-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(4-piperazin-1-ylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine;10-N-(1H-imidazol-2-yl)-12-N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine?

The InChIKey is BUHSOCPQRVVOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6OS.C23H31N7OS.C22H29N7OS.C21H28N6OS.C19H24N6S/c1-32(2)19-10-12-21(13-11-19)34-25-24-22-4-3-5-23(22)35-26(24)31-27(30-25)29-18-6-8-20(9-7-18)33-16-14-28-15-17-33;1-2-4-18-17(3-1)19-20(27-23(28-21(19)32-18)29-22-24-9-10-25-22)26-15-5-7-16(8-6-15)30-11-13-31-14-12-30;1-2-16-17(3-1)31-20-18(16)19(26-22(27-20)28-21-23-8-9-24-21)25-14-4-6-15(7-5-14)29-10-12-30-13-11-29;1-26(2)14-7-9-15(10-8-14)28-19-18-16-5-4-6-17(16)29-20(18)25-21(24-19)23-13-11-22-27(3)12-13;1-25-11-13(10-20-25)22-19-23-17(21-12-6-3-2-4-7-12)16-14-8-5-9-15(14)26-18(16)24-19/h6-9,19,21,28H,3-5,10-17H2,1-2H3,(H,29,30,31);9-10,15-16H,1-8,11-14H2,(H3,24,25,26,27,28,29);8-9,14-15H,1-7,10-13H2,(H3,23,24,25,26,27,28);11-12,14-15H,4-10H2,1-3H3,(H,23,24,25);10-12H,2-9H2,1H3,(H2,21,22,23,24).

What are the key properties of 12-N-cyclohexyl-10-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(4-piperazin-1-ylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine;10-N-(1H-imidazol-2-yl)-12-N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine?

12-N-cyclohexyl-10-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(4-piperazin-1-ylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine;10-N-(1H-imidazol-2-yl)-12-N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine has a molecular weight of 2166.97 g/mol, XLogP of 20.69, 25 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N-cyclohexyl-10-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(1-methylpyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;12-[4-(dimethylamino)cyclohexyl]oxy-N-(4-piperazin-1-ylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine;2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine;10-N-(1H-imidazol-2-yl)-12-N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine is sourced from PubChem (CID 157464508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).