5-[3-[2-chloro-3-[7-[8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione

C41H43ClF2N8O5 — CID 177216337

About 5-[3-[2-chloro-3-[7-[8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione

5-[3-[2-chloro-3-[7-[8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 177216337) has the molecular formula C41H43ClF2N8O5 and a molecular weight of 801.30 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[7-[8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-[7-[8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
• PubChem CID: 177216337
• Molecular Formula: C41H43ClF2N8O5
• Molecular Weight: 801.30 g/mol
• Exact Mass: 800.30
• IUPAC Name: 5-[3-[2-chloro-3-[7-[8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1C(N1CCC3(CCN(CCO)C(=O)N3)C1)CC2
• InChI: InChI=1S/C41H43ClF2N8O5/c1-22-24(7-6-10-27(22)45-36-33-31(20-29(46-36)35(43)44)49(2)40(56)50(3)38(33)54)25-8-5-9-26(34(25)42)28-19-23-11-12-30(32(23)37(47-28)57-4)52-16-14-41(21-52)13-15-51(17-18-53)39(55)48-41/h5-10,19-20,30,35,53H,11-18,21H2,1-4H3,(H,45,46)(H,48,55)
• InChIKey: PFSDQHFWBCXWBY-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 146.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.30
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[7-[8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[3-[2-chloro-3-[7-[8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione (CID 177216337) is 5-[3-[2-chloro-3-[7-[8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[3-[2-chloro-3-[7-[8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[3-[2-chloro-3-[7-[8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1C(N1CCC3(CCN(CCO)C(=O)N3)C1)CC2.

What is the InChIKey of 5-[3-[2-chloro-3-[7-[8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The InChIKey is PFSDQHFWBCXWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43ClF2N8O5/c1-22-24(7-6-10-27(22)45-36-33-31(20-29(46-36)35(43)44)49(2)40(56)50(3)38(33)54)25-8-5-9-26(34(25)42)28-19-23-11-12-30(32(23)37(47-28)57-4)52-16-14-41(21-52)13-15-51(17-18-53)39(55)48-41/h5-10,19-20,30,35,53H,11-18,21H2,1-4H3,(H,45,46)(H,48,55).

What are the key properties of 5-[3-[2-chloro-3-[7-[8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?

5-[3-[2-chloro-3-[7-[8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 801.30 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[7-[8-(2-hydroxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177216337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).