11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thian-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(4-ethynyl-3-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
C119H132ClFN30O3S9 — CID 159511392
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thian-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(4-ethynyl-3-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESC#Cc1ccc(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)cc1F.CC1=C(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)CC=N1.Cc1cc(C)c2c(n1)sc1c(NC3CCCCC3)nn(CCO)c12.Cc1cc(C)c2c(n1)sc1c(NC3CCCSC3)nn(CCO)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccc(C)o3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3nccs3)nn(C)c12.Cc1nc2sc3c(NCC4CC4)nn(C)c3c2c(C)c1Cl
InChIInChI=1S/C20H17FN4S.C18H24N4OS.C17H19N5S.C17H22N4OS2.C17H18N4OS.C15H17ClN4S.C15H15N5S2/c1-5-14-7-6-13(9-15(14)21)10-22-19-18-17(25(4)24-19)16-11(2)8-12(3)23-20(16)26-18;1-11-10-12(2)19-18-14(11)15-16(24-18)17(21-22(15)8-9-23)20-13-6-4-3-5-7-13;1-9-7-10(2)20-17-13(9)14-15(23-17)16(21-22(14)4)19-8-12-5-6-18-11(12)3;1-10-8-11(2)18-17-13(10)14-15(24-17)16(20-21(14)5-6-22)19-12-4-3-7-23-9-12;1-9-7-10(2)19-17-13(9)14-15(23-17)16(20-21(14)4)18-8-12-6-5-11(3)22-12;1-7-10-12-13(21-15(10)18-8(2)11(7)16)14(19-20(12)3)17-6-9-4-5-9;1-8-6-9(2)18-15-11(8)12-13(22-15)14(19-20(12)3)17-7-10-16-4-5-21-10/h1,6-9H,10H2,2-4H3,(H,22,24);10,13,23H,3-9H2,1-2H3,(H,20,21);6-7H,5,8H2,1-4H3,(H,19,21);8,12,22H,3-7,9H2,1-2H3,(H,19,20);5-7H,8H2,1-4H3,(H,18,20);9H,4-6H2,1-3H3,(H,17,19);4-6H,7H2,1-3H3,(H,17,19)
InChIKeyMAQLJSQDSQCSFB-UHFFFAOYSA-N
MW2373.63 g/mol
LogP28.51
Rot. Bonds23
About 11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thian-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(4-ethynyl-3-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thian-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(4-ethynyl-3-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 159511392) has the molecular formula C119H132ClFN30O3S9 and a molecular weight of 2373.63 g/mol. Its IUPAC name is 11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thian-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(4-ethynyl-3-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
Molecular Properties
| Compound Name | 11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thian-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(4-ethynyl-3-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine |
|---|---|
| PubChem CID | 159511392 |
| Molecular Formula | C119H132ClFN30O3S9 |
| Molecular Weight | 2373.63 g/mol |
| Exact Mass | 2370.83 |
| IUPAC Name | 11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thian-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(4-ethynyl-3-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine |
| SMILES | C#Cc1ccc(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)cc1F.CC1=C(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)CC=N1.Cc1cc(C)c2c(n1)sc1c(NC3CCCCC3)nn(CCO)c12.Cc1cc(C)c2c(n1)sc1c(NC3CCCSC3)nn(CCO)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccc(C)o3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3nccs3)nn(C)c12.Cc1nc2sc3c(NCC4CC4)nn(C)c3c2c(C)c1Cl |
| InChI | InChI=1S/C20H17FN4S.C18H24N4OS.C17H19N5S.C17H22N4OS2.C17H18N4OS.C15H17ClN4S.C15H15N5S2/c1-5-14-7-6-13(9-15(14)21)10-22-19-18-17(25(4)24-19)16-11(2)8-12(3)23-20(16)26-18;1-11-10-12(2)19-18-14(11)15-16(24-18)17(21-22(15)8-9-23)20-13-6-4-3-5-7-13;1-9-7-10(2)20-17-13(9)14-15(23-17)16(21-22(14)4)19-8-12-5-6-18-11(12)3;1-10-8-11(2)18-17-13(10)14-15(24-17)16(20-21(14)5-6-22)19-12-4-3-7-23-9-12;1-9-7-10(2)19-17-13(9)14-15(23-17)16(20-21(14)4)18-8-12-6-5-11(3)22-12;1-7-10-12-13(21-15(10)18-8(2)11(7)16)14(19-20(12)3)17-6-9-4-5-9;1-8-6-9(2)18-15-11(8)12-13(22-15)14(19-20(12)3)17-7-10-16-4-5-21-10/h1,6-9H,10H2,2-4H3,(H,22,24);10,13,23H,3-9H2,1-2H3,(H,20,21);6-7H,5,8H2,1-4H3,(H,19,21);8,12,22H,3-7,9H2,1-2H3,(H,19,20);5-7H,8H2,1-4H3,(H,18,20);9H,4-6H2,1-3H3,(H,17,19);4-6H,7H2,1-3H3,(H,17,19) |
| InChIKey | MAQLJSQDSQCSFB-UHFFFAOYSA-N |
| XLogP | 28.51 |
| TPSA | 378.03 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 163 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2373.63 |
| LogP ≤ 5 | 28.51 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 42 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thian-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(4-ethynyl-3-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of 11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thian-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(4-ethynyl-3-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 159511392) is 11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thian-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(4-ethynyl-3-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for 11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thian-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(4-ethynyl-3-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for 11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thian-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(4-ethynyl-3-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is C#Cc1ccc(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)cc1F.CC1=C(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)CC=N1.Cc1cc(C)c2c(n1)sc1c(NC3CCCCC3)nn(CCO)c12.Cc1cc(C)c2c(n1)sc1c(NC3CCCSC3)nn(CCO)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccc(C)o3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3nccs3)nn(C)c12.Cc1nc2sc3c(NCC4CC4)nn(C)c3c2c(C)c1Cl.
What is the InChIKey of 11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thian-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(4-ethynyl-3-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is MAQLJSQDSQCSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4S.C18H24N4OS.C17H19N5S.C17H22N4OS2.C17H18N4OS.C15H17ClN4S.C15H15N5S2/c1-5-14-7-6-13(9-15(14)21)10-22-19-18-17(25(4)24-19)16-11(2)8-12(3)23-20(16)26-18;1-11-10-12(2)19-18-14(11)15-16(24-18)17(21-22(15)8-9-23)20-13-6-4-3-5-7-13;1-9-7-10(2)20-17-13(9)14-15(23-17)16(21-22(14)4)19-8-12-5-6-18-11(12)3;1-10-8-11(2)18-17-13(10)14-15(24-17)16(20-21(14)5-6-22)19-12-4-3-7-23-9-12;1-9-7-10(2)19-17-13(9)14-15(23-17)16(20-21(14)4)18-8-12-6-5-11(3)22-12;1-7-10-12-13(21-15(10)18-8(2)11(7)16)14(19-20(12)3)17-6-9-4-5-9;1-8-6-9(2)18-15-11(8)12-13(22-15)14(19-20(12)3)17-7-10-16-4-5-21-10/h1,6-9H,10H2,2-4H3,(H,22,24);10,13,23H,3-9H2,1-2H3,(H,20,21);6-7H,5,8H2,1-4H3,(H,19,21);8,12,22H,3-7,9H2,1-2H3,(H,19,20);5-7H,8H2,1-4H3,(H,18,20);9H,4-6H2,1-3H3,(H,17,19);4-6H,7H2,1-3H3,(H,17,19).
What are the key properties of 11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thian-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(4-ethynyl-3-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thian-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(4-ethynyl-3-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 2373.63 g/mol, XLogP of 28.51, 23 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[10,12-dimethyl-5-(thian-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(4-ethynyl-3-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 159511392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159511392 — identifiers, structure, computed properties (public domain)
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