4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclohexane-1-carboxamide;4-[8-amino-1-(7-propan-2-yloxy-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;benzyl 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
C72H76ClN19O7 — CID 159002378
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclohexane-1-carboxamide;4-[8-amino-1-(7-propan-2-yloxy-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;benzyl 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESCC(C)Oc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ccnc(N)c34)[nH]c12.CNC(=O)C1CCC(c2nc(-c3cc4cccc(Cl)c4[nH]3)c3c(N)ncnn23)CC1.COc1cccc2cc(-c3nc(C4CCN(C(=O)OCc5ccccc5)CC4)n4ncnc(N)c34)[nH]c12
InChIInChI=1S/C27H27N7O3.C24H27N5O3.C21H22ClN7O/c1-36-21-9-5-8-19-14-20(31-22(19)21)23-24-25(28)29-16-30-34(24)26(32-23)18-10-12-33(13-11-18)27(35)37-15-17-6-3-2-4-7-17;1-13(2)32-18-5-3-4-16-12-17(27-19(16)18)20-21-22(25)26-10-11-29(21)23(28-20)14-6-8-15(9-7-14)24(30)31;1-24-21(30)12-7-5-11(6-8-12)20-28-17(18-19(23)25-10-26-29(18)20)15-9-13-3-2-4-14(22)16(13)27-15/h2-9,14,16,18,31H,10-13,15H2,1H3,(H2,28,29,30);3-5,10-15,27H,6-9H2,1-2H3,(H2,25,26)(H,30,31);2-4,9-12,27H,5-8H2,1H3,(H,24,30)(H2,23,25,26)
InChIKeyJRMMAJWPZBFEBP-UHFFFAOYSA-N
MW1354.98 g/mol
LogP12.51
Rot. Bonds13
About 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclohexane-1-carboxamide;4-[8-amino-1-(7-propan-2-yloxy-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;benzyl 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclohexane-1-carboxamide;4-[8-amino-1-(7-propan-2-yloxy-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;benzyl 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (PubChem CID 159002378) has the molecular formula C72H76ClN19O7 and a molecular weight of 1354.98 g/mol. Its IUPAC name is 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclohexane-1-carboxamide;4-[8-amino-1-(7-propan-2-yloxy-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;benzyl 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclohexane-1-carboxamide;4-[8-amino-1-(7-propan-2-yloxy-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;benzyl 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate |
|---|---|
| PubChem CID | 159002378 |
| Molecular Formula | C72H76ClN19O7 |
| Molecular Weight | 1354.98 g/mol |
| Exact Mass | 1353.59 |
| IUPAC Name | 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclohexane-1-carboxamide;4-[8-amino-1-(7-propan-2-yloxy-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;benzyl 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate |
| SMILES | CC(C)Oc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ccnc(N)c34)[nH]c12.CNC(=O)C1CCC(c2nc(-c3cc4cccc(Cl)c4[nH]3)c3c(N)ncnn23)CC1.COc1cccc2cc(-c3nc(C4CCN(C(=O)OCc5ccccc5)CC4)n4ncnc(N)c34)[nH]c12 |
| InChI | InChI=1S/C27H27N7O3.C24H27N5O3.C21H22ClN7O/c1-36-21-9-5-8-19-14-20(31-22(19)21)23-24-25(28)29-16-30-34(24)26(32-23)18-10-12-33(13-11-18)27(35)37-15-17-6-3-2-4-7-17;1-13(2)32-18-5-3-4-16-12-17(27-19(16)18)20-21-22(25)26-10-11-29(21)23(28-20)14-6-8-15(9-7-14)24(30)31;1-24-21(30)12-7-5-11(6-8-12)20-28-17(18-19(23)25-10-26-29(18)20)15-9-13-3-2-4-14(22)16(13)27-15/h2-9,14,16,18,31H,10-13,15H2,1H3,(H2,28,29,30);3-5,10-15,27H,6-9H2,1-2H3,(H2,25,26)(H,30,31);2-4,9-12,27H,5-8H2,1H3,(H,24,30)(H2,23,25,26) |
| InChIKey | JRMMAJWPZBFEBP-UHFFFAOYSA-N |
| XLogP | 12.51 |
| TPSA | 356.18 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 99 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1354.98 |
| LogP ≤ 5 | 12.51 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclohexane-1-carboxamide;4-[8-amino-1-(7-propan-2-yloxy-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;benzyl 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The IUPAC name of 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclohexane-1-carboxamide;4-[8-amino-1-(7-propan-2-yloxy-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;benzyl 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (CID 159002378) is 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclohexane-1-carboxamide;4-[8-amino-1-(7-propan-2-yloxy-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;benzyl 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclohexane-1-carboxamide;4-[8-amino-1-(7-propan-2-yloxy-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;benzyl 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclohexane-1-carboxamide;4-[8-amino-1-(7-propan-2-yloxy-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;benzyl 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is CC(C)Oc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ccnc(N)c34)[nH]c12.CNC(=O)C1CCC(c2nc(-c3cc4cccc(Cl)c4[nH]3)c3c(N)ncnn23)CC1.COc1cccc2cc(-c3nc(C4CCN(C(=O)OCc5ccccc5)CC4)n4ncnc(N)c34)[nH]c12.
What is the InChIKey of 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclohexane-1-carboxamide;4-[8-amino-1-(7-propan-2-yloxy-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;benzyl 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The InChIKey is JRMMAJWPZBFEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3.C24H27N5O3.C21H22ClN7O/c1-36-21-9-5-8-19-14-20(31-22(19)21)23-24-25(28)29-16-30-34(24)26(32-23)18-10-12-33(13-11-18)27(35)37-15-17-6-3-2-4-7-17;1-13(2)32-18-5-3-4-16-12-17(27-19(16)18)20-21-22(25)26-10-11-29(21)23(28-20)14-6-8-15(9-7-14)24(30)31;1-24-21(30)12-7-5-11(6-8-12)20-28-17(18-19(23)25-10-26-29(18)20)15-9-13-3-2-4-14(22)16(13)27-15/h2-9,14,16,18,31H,10-13,15H2,1H3,(H2,28,29,30);3-5,10-15,27H,6-9H2,1-2H3,(H2,25,26)(H,30,31);2-4,9-12,27H,5-8H2,1H3,(H,24,30)(H2,23,25,26).
What are the key properties of 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclohexane-1-carboxamide;4-[8-amino-1-(7-propan-2-yloxy-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;benzyl 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclohexane-1-carboxamide;4-[8-amino-1-(7-propan-2-yloxy-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;benzyl 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate has a molecular weight of 1354.98 g/mol, XLogP of 12.51, 13 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(7-chloro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclohexane-1-carboxamide;4-[8-amino-1-(7-propan-2-yloxy-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;benzyl 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159002378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159002378 — identifiers, structure, computed properties (public domain)
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