[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2S,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2S,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride
C60H70Cl4N18O7 — CID 167535042
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2S,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2S,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride
SMILESCOc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4C[C@@H]5C[C@@H]5[C@H]4CO)c4cccn4n3)c2)cc(C)c1C.Cl.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1[C@H]2C[C@H]2CN1c1nc(Cl)nn2cccc12.OC[C@H]1NC[C@@H]2C[C@@H]21
InChIInChI=1S/C24H27N7O2.C12H13ClN4O.C12H15N3O3.C6H3Cl2N3.C6H11NO.ClH/c1-14-7-17(9-21(33-3)15(14)2)29-11-22(25-13-29)26-24-27-23(19-5-4-6-31(19)28-24)30-10-16-8-18(16)20(30)12-32;13-12-14-11(9-2-1-3-17(9)15-12)16-5-7-4-8(7)10(16)6-18;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;7-5-4-2-1-3-11(4)10-6(8)9-5;8-3-6-5-1-4(5)2-7-6;/h4-7,9,11,13,16,18,20,32H,8,10,12H2,1-3H3,(H,26,28);1-3,7-8,10,18H,4-6H2;4-7H,13H2,1-3H3;1-3H;4-8H,1-3H2;1H/t16-,18-,20+;7-,8-,10+;;;4-,5-,6+;/m00..0./s1
InChIKeyRQCHRJZWYXXQGJ-YKZQIQPLSA-N
MW1297.15 g/mol
LogP7.83
Rot. Bonds13
About [(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2S,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2S,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride
[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2S,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2S,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride (PubChem CID 167535042) has the molecular formula C60H70Cl4N18O7 and a molecular weight of 1297.15 g/mol. Its IUPAC name is [(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2S,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2S,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride.
Molecular Properties
| Compound Name | [(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2S,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2S,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride |
|---|---|
| PubChem CID | 167535042 |
| Molecular Formula | C60H70Cl4N18O7 |
| Molecular Weight | 1297.15 g/mol |
| Exact Mass | 1294.44 |
| IUPAC Name | [(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2S,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2S,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride |
| SMILES | COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4C[C@@H]5C[C@@H]5[C@H]4CO)c4cccn4n3)c2)cc(C)c1C.Cl.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1[C@H]2C[C@H]2CN1c1nc(Cl)nn2cccc12.OC[C@H]1NC[C@@H]2C[C@@H]21 |
| InChI | InChI=1S/C24H27N7O2.C12H13ClN4O.C12H15N3O3.C6H3Cl2N3.C6H11NO.ClH/c1-14-7-17(9-21(33-3)15(14)2)29-11-22(25-13-29)26-24-27-23(19-5-4-6-31(19)28-24)30-10-16-8-18(16)20(30)12-32;13-12-14-11(9-2-1-3-17(9)15-12)16-5-7-4-8(7)10(16)6-18;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;7-5-4-2-1-3-11(4)10-6(8)9-5;8-3-6-5-1-4(5)2-7-6;/h4-7,9,11,13,16,18,20,32H,8,10,12H2,1-3H3,(H,26,28);1-3,7-8,10,18H,4-6H2;4-7H,13H2,1-3H3;1-3H;4-8H,1-3H2;1H/t16-,18-,20+;7-,8-,10+;;;4-,5-,6+;/m00..0./s1 |
| InChIKey | RQCHRJZWYXXQGJ-YKZQIQPLSA-N |
| XLogP | 7.83 |
| TPSA | 280.38 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 89 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1297.15 |
| LogP ≤ 5 | 7.83 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 25 |
Frequently Asked Questions
What is the IUPAC name of [(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2S,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2S,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride?
The IUPAC name of [(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2S,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2S,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride (CID 167535042) is [(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2S,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2S,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride.
What is the SMILES notation for [(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2S,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2S,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride?
The canonical SMILES for [(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2S,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2S,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride is COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4C[C@@H]5C[C@@H]5[C@H]4CO)c4cccn4n3)c2)cc(C)c1C.Cl.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1[C@H]2C[C@H]2CN1c1nc(Cl)nn2cccc12.OC[C@H]1NC[C@@H]2C[C@@H]21.
What is the InChIKey of [(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2S,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2S,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride?
The InChIKey is RQCHRJZWYXXQGJ-YKZQIQPLSA-N. The full InChI is InChI=1S/C24H27N7O2.C12H13ClN4O.C12H15N3O3.C6H3Cl2N3.C6H11NO.ClH/c1-14-7-17(9-21(33-3)15(14)2)29-11-22(25-13-29)26-24-27-23(19-5-4-6-31(19)28-24)30-10-16-8-18(16)20(30)12-32;13-12-14-11(9-2-1-3-17(9)15-12)16-5-7-4-8(7)10(16)6-18;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;7-5-4-2-1-3-11(4)10-6(8)9-5;8-3-6-5-1-4(5)2-7-6;/h4-7,9,11,13,16,18,20,32H,8,10,12H2,1-3H3,(H,26,28);1-3,7-8,10,18H,4-6H2;4-7H,13H2,1-3H3;1-3H;4-8H,1-3H2;1H/t16-,18-,20+;7-,8-,10+;;;4-,5-,6+;/m00..0./s1.
What are the key properties of [(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2S,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2S,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride?
[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2S,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2S,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride has a molecular weight of 1297.15 g/mol, XLogP of 7.83, 13 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2S,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2S,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride is sourced from PubChem (CID 167535042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 167535042 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.