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

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).