5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C37H33Cl2F3N8O4 — CID 177215361

About 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione

5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 177215361) has the molecular formula C37H33Cl2F3N8O4 and a molecular weight of 781.62 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
• PubChem CID: 177215361
• Molecular Formula: C37H33Cl2F3N8O4
• Molecular Weight: 781.62 g/mol
• Exact Mass: 780.20
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-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)c3Cl)c2Cl)cc2c1C(N1CCC3(CCC(=O)N3)C1)CC2
• InChI: InChI=1S/C37H33Cl2F3N8O4/c1-48-31-27(33(52)49(2)35(48)53)30(45-34(46-31)37(40,41)42)43-22-9-5-7-20(29(22)39)19-6-4-8-21(28(19)38)23-16-18-10-11-24(26(18)32(44-23)54-3)50-15-14-36(17-50)13-12-25(51)47-36/h4-9,16,24H,10-15,17H2,1-3H3,(H,47,51)(H,43,45,46)
• InChIKey: XUMSTEFNZZWJFO-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.62
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 177215361) is 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-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)c3Cl)c2Cl)cc2c1C(N1CCC3(CCC(=O)N3)C1)CC2.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?

The InChIKey is XUMSTEFNZZWJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33Cl2F3N8O4/c1-48-31-27(33(52)49(2)35(48)53)30(45-34(46-31)37(40,41)42)43-22-9-5-7-20(29(22)39)19-6-4-8-21(28(19)38)23-16-18-10-11-24(26(18)32(44-23)54-3)50-15-14-36(17-50)13-12-25(51)47-36/h4-9,16,24H,10-15,17H2,1-3H3,(H,47,51)(H,43,45,46).

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?

5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 781.62 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177215361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).