Methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
C27H29FN10O2 — CID 155579831
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCOC(=O)c1c(C)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2cc(C)ncc2F)CC1
InChIInChI=1S/C27H29FN10O2/c1-16-14-20(18(28)15-31-16)36-11-8-35(9-12-36)10-13-37-22(26(39)40-3)17(2)21-24(37)33-27(29)38-25(21)32-23(34-38)19-6-4-5-7-30-19/h4-7,14-15H,8-13H2,1-3H3,(H2,29,33)
InChIKeyOFEBJYDVGKGKQO-UHFFFAOYSA-N
MW544.60 g/mol
LogP2.48
Rot. Bonds6
About Methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
Methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 155579831) has the molecular formula C27H29FN10O2 and a molecular weight of 544.60 g/mol. Its IUPAC name is methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
Molecular Properties
| Compound Name | Methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate |
|---|---|
| PubChem CID | 155579831 |
| Molecular Formula | C27H29FN10O2 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.25 |
| IUPAC Name | methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate |
| SMILES | COC(=O)c1c(C)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2cc(C)ncc2F)CC1 |
| InChI | InChI=1S/C27H29FN10O2/c1-16-14-20(18(28)15-31-16)36-11-8-35(9-12-36)10-13-37-22(26(39)40-3)17(2)21-24(37)33-27(29)38-25(21)32-23(34-38)19-6-4-5-7-30-19/h4-7,14-15H,8-13H2,1-3H3,(H2,29,33) |
| InChIKey | OFEBJYDVGKGKQO-UHFFFAOYSA-N |
| XLogP | 2.48 |
| TPSA | 132.59 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 40 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 544.60 |
| LogP ≤ 5 | 2.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of Methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of Methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 155579831) is methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for Methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for Methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is COC(=O)c1c(C)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2cc(C)ncc2F)CC1.
What is the InChIKey of Methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is OFEBJYDVGKGKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN10O2/c1-16-14-20(18(28)15-31-16)36-11-8-35(9-12-36)10-13-37-22(26(39)40-3)17(2)21-24(37)33-27(29)38-25(21)32-23(34-38)19-6-4-5-7-30-19/h4-7,14-15H,8-13H2,1-3H3,(H2,29,33).
What are the key properties of Methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
Methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 544.60 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 155579831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155579831 — identifiers, structure, computed properties (public domain)
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