5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C31H26ClF3N6O3 — CID 177214712

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)pyrimido[4,5-d]pyrimidine-2,4-dione

5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 177214712) has the molecular formula C31H26ClF3N6O3 and a molecular weight of 623.04 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)pyrimido[4,5-d]pyrimidine-2,4-dione.

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)pyrimido[4,5-d]pyrimidine-2,4-dione
• PubChem CID: 177214712
• Molecular Formula: C31H26ClF3N6O3
• Molecular Weight: 623.04 g/mol
• Exact Mass: 622.17
• 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)pyrimido[4,5-d]pyrimidine-2,4-dione
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)nc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1CCC2
• InChI: InChI=1S/C31H26ClF3N6O3/c1-15-17(19-11-6-12-20(24(19)32)22-14-16-8-5-10-18(16)27(37-22)44-4)9-7-13-21(15)36-25-23-26(39-29(38-25)31(33,34)35)40(2)30(43)41(3)28(23)42/h6-7,9,11-14H,5,8,10H2,1-4H3,(H,36,38,39)
• InChIKey: VTYRXPWAGDZYTM-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.04
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
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)pyrimido[4,5-d]pyrimidine-2,4-dione?

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)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 177214712) 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)pyrimido[4,5-d]pyrimidine-2,4-dione.

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)pyrimido[4,5-d]pyrimidine-2,4-dione?

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)pyrimido[4,5-d]pyrimidine-2,4-dione is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)nc5c4c(=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)pyrimido[4,5-d]pyrimidine-2,4-dione?

The InChIKey is VTYRXPWAGDZYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF3N6O3/c1-15-17(19-11-6-12-20(24(19)32)22-14-16-8-5-10-18(16)27(37-22)44-4)9-7-13-21(15)36-25-23-26(39-29(38-25)31(33,34)35)40(2)30(43)41(3)28(23)42/h6-7,9,11-14H,5,8,10H2,1-4H3,(H,36,38,39).

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)pyrimido[4,5-d]pyrimidine-2,4-dione?

5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 623.04 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 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)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177214712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).