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

C41H44ClF2N9O5 — CID 177215790

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

5-[3-[2-chloro-3-[1-methoxy-7-[8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 177215790) has the molecular formula C41H44ClF2N9O5 and a molecular weight of 816.31 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[1-methoxy-7-[8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-[1-methoxy-7-[8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• PubChem CID: 177215790
• Molecular Formula: C41H44ClF2N9O5
• Molecular Weight: 816.31 g/mol
• Exact Mass: 815.31
• IUPAC Name: 5-[3-[2-chloro-3-[1-methoxy-7-[8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• SMILES: COCCN1CCC2(CCN(C3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C(F)F)nc8c7c(=O)n(C)c(=O)n8C)c6C)c5Cl)nc(OC)c43)C2)NC1=O
• InChI: InChI=1S/C41H44ClF2N9O5/c1-22-24(8-7-11-27(22)45-34-31-36(48-35(47-34)33(43)44)50(2)40(56)51(3)38(31)54)25-9-6-10-26(32(25)42)28-20-23-12-13-29(30(23)37(46-28)58-5)53-17-15-41(21-53)14-16-52(18-19-57-4)39(55)49-41/h6-11,20,29,33H,12-19,21H2,1-5H3,(H,49,55)(H,45,47,48)
• InChIKey: SPHRRTJDPJLFGA-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 148.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.31
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 5-[3-[2-chloro-3-[1-methoxy-7-[8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 177215790) is 5-[3-[2-chloro-3-[1-methoxy-7-[8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 5-[3-[2-chloro-3-[1-methoxy-7-[8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is COCCN1CCC2(CCN(C3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C(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-[1-methoxy-7-[8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The InChIKey is SPHRRTJDPJLFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClF2N9O5/c1-22-24(8-7-11-27(22)45-34-31-36(48-35(47-34)33(43)44)50(2)40(56)51(3)38(31)54)25-9-6-10-26(32(25)42)28-20-23-12-13-29(30(23)37(46-28)58-5)53-17-15-41(21-53)14-16-52(18-19-57-4)39(55)49-41/h6-11,20,29,33H,12-19,21H2,1-5H3,(H,49,55)(H,45,47,48).

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

5-[3-[2-chloro-3-[1-methoxy-7-[8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 816.31 g/mol, XLogP of 5.90, 10 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-[1-methoxy-7-[8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177215790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).