5-[3-[2-chloro-3-[1-methoxy-7-[(5S)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-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

C39H38ClF3N8O4 — CID 177215252

About 5-[3-[2-chloro-3-[1-methoxy-7-[(5S)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-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-7-[(5S)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-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 177215252) has the molecular formula C39H38ClF3N8O4 and a molecular weight of 775.23 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[1-methoxy-7-[(5S)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-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-7-[(5S)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-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: 177215252
• Molecular Formula: C39H38ClF3N8O4
• Molecular Weight: 775.23 g/mol
• Exact Mass: 774.27
• IUPAC Name: 5-[3-[2-chloro-3-[1-methoxy-7-[(5S)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-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)cc2c1C(N1CC[C@@]3(CCCC(=O)N3)C1)CC2
• InChI: InChI=1S/C39H38ClF3N8O4/c1-20-22(8-6-11-25(20)44-32-30-33(47-36(46-32)39(41,42)43)49(2)37(54)50(3)35(30)53)23-9-5-10-24(31(23)40)26-18-21-13-14-27(29(21)34(45-26)55-4)51-17-16-38(19-51)15-7-12-28(52)48-38/h5-6,8-11,18,27H,7,12-17,19H2,1-4H3,(H,48,52)(H,44,46,47)/t27?,38-/m0/s1
• InChIKey: SVJQKVJXVGJKEK-OBIRTQASSA-N
• XLogP: 6.22
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.23
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[1-methoxy-7-[(5S)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-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-7-[(5S)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-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 177215252) is 5-[3-[2-chloro-3-[1-methoxy-7-[(5S)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-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-7-[(5S)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-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-7-[(5S)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-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)cc2c1C(N1CC[C@@]3(CCCC(=O)N3)C1)CC2.

What is the InChIKey of 5-[3-[2-chloro-3-[1-methoxy-7-[(5S)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-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 SVJQKVJXVGJKEK-OBIRTQASSA-N. The full InChI is InChI=1S/C39H38ClF3N8O4/c1-20-22(8-6-11-25(20)44-32-30-33(47-36(46-32)39(41,42)43)49(2)37(54)50(3)35(30)53)23-9-5-10-24(31(23)40)26-18-21-13-14-27(29(21)34(45-26)55-4)51-17-16-38(19-51)15-7-12-28(52)48-38/h5-6,8-11,18,27H,7,12-17,19H2,1-4H3,(H,48,52)(H,44,46,47)/t27?,38-/m0/s1.

What are the key properties of 5-[3-[2-chloro-3-[1-methoxy-7-[(5S)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-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-7-[(5S)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-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 775.23 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[1-methoxy-7-[(5S)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-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 177215252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).