5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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

C40H41ClF3N9O5 — CID 177215277

About 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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-[(7S)-1-methoxy-7-[(5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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 177215277) has the molecular formula C40H41ClF3N9O5 and a molecular weight of 820.27 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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-[(7S)-1-methoxy-7-[(5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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: 177215277
• Molecular Formula: C40H41ClF3N9O5
• Molecular Weight: 820.27 g/mol
• Exact Mass: 819.29
• IUPAC Name: 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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: COCCN1C[C@]2(CCN([C@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C(F)(F)F)nc8c7c(=O)n(C)c(=O)n8C)c6C)c5Cl)nc(OC)c43)C2)NC1=O
• InChI: InChI=1S/C40H41ClF3N9O5/c1-21-23(8-7-11-26(21)45-32-30-33(48-36(47-32)40(42,43)44)50(2)38(56)51(3)35(30)54)24-9-6-10-25(31(24)41)27-18-22-12-13-28(29(22)34(46-27)58-5)52-15-14-39(19-52)20-53(16-17-57-4)37(55)49-39/h6-11,18,28H,12-17,19-20H2,1-5H3,(H,49,55)(H,45,47,48)/t28-,39+/m0/s1
• InChIKey: XTGBAZUPJKFJER-MRFARIQKSA-N
• XLogP: 5.59
• TPSA: 148.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.27
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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-[(7S)-1-methoxy-7-[(5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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 177215277) is 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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-[(7S)-1-methoxy-7-[(5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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-[(7S)-1-methoxy-7-[(5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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 COCCN1C[C@]2(CCN([C@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C(F)(F)F)nc8c7c(=O)n(C)c(=O)n8C)c6C)c5Cl)nc(OC)c43)C2)NC1=O.

What is the InChIKey of 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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 XTGBAZUPJKFJER-MRFARIQKSA-N. The full InChI is InChI=1S/C40H41ClF3N9O5/c1-21-23(8-7-11-26(21)45-32-30-33(48-36(47-32)40(42,43)44)50(2)38(56)51(3)35(30)54)24-9-6-10-25(31(24)41)27-18-22-12-13-28(29(22)34(46-27)58-5)52-15-14-39(19-52)20-53(16-17-57-4)37(55)49-39/h6-11,18,28H,12-17,19-20H2,1-5H3,(H,49,55)(H,45,47,48)/t28-,39+/m0/s1.

What are the key properties of 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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-[(7S)-1-methoxy-7-[(5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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 820.27 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-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 177215277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).