5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine
C33H32ClF3N6O3 — CID 177215043
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine
SMILESCN.COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1CCC2
InChIInChI=1S/C32H27ClF3N5O3.CH5N/c1-16-18(20-11-6-12-21(27(20)33)23-14-17-8-5-10-19(17)29(38-23)44-4)9-7-13-22(16)37-28-26-24(15-25(39-28)32(34,35)36)40(2)31(43)41(3)30(26)42;1-2/h6-7,9,11-15H,5,8,10H2,1-4H3,(H,37,39);2H2,1H3
InChIKeyQCGRIRFSVPYTHT-UHFFFAOYSA-N
MW653.11 g/mol
LogP6.16
Rot. Bonds5
About 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine
5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine (PubChem CID 177215043) has the molecular formula C33H32ClF3N6O3 and a molecular weight of 653.11 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine.
Molecular Properties
| Compound Name | 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine |
|---|---|
| PubChem CID | 177215043 |
| Molecular Formula | C33H32ClF3N6O3 |
| Molecular Weight | 653.11 g/mol |
| Exact Mass | 652.22 |
| IUPAC Name | 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine |
| SMILES | CN.COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1CCC2 |
| InChI | InChI=1S/C32H27ClF3N5O3.CH5N/c1-16-18(20-11-6-12-21(27(20)33)23-14-17-8-5-10-19(17)29(38-23)44-4)9-7-13-22(16)37-28-26-24(15-25(39-28)32(34,35)36)40(2)31(43)41(3)30(26)42;1-2/h6-7,9,11-15H,5,8,10H2,1-4H3,(H,37,39);2H2,1H3 |
| InChIKey | QCGRIRFSVPYTHT-UHFFFAOYSA-N |
| XLogP | 6.16 |
| TPSA | 117.06 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 653.11 |
| LogP ≤ 5 | 6.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine?
The IUPAC name of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine (CID 177215043) is 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine.
What is the SMILES notation for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine?
The canonical SMILES for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine is CN.COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1CCC2.
What is the InChIKey of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine?
The InChIKey is QCGRIRFSVPYTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF3N5O3.CH5N/c1-16-18(20-11-6-12-21(27(20)33)23-14-17-8-5-10-19(17)29(38-23)44-4)9-7-13-22(16)37-28-26-24(15-25(39-28)32(34,35)36)40(2)31(43)41(3)30(26)42;1-2/h6-7,9,11-15H,5,8,10H2,1-4H3,(H,37,39);2H2,1H3.
What are the key properties of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine?
5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine has a molecular weight of 653.11 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine is sourced from PubChem (CID 177215043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177215043 — identifiers, structure, computed properties (public domain)
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