5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6-diazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-4-hydroxy-1,3-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C39H41ClF2N8O4 — CID 177215803

About 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6-diazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-4-hydroxy-1,3-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one

5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6-diazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-4-hydroxy-1,3-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 177215803) has the molecular formula C39H41ClF2N8O4 and a molecular weight of 759.26 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6-diazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-4-hydroxy-1,3-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6-diazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-4-hydroxy-1,3-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 177215803
• Molecular Formula: C39H41ClF2N8O4
• Molecular Weight: 759.26 g/mol
• Exact Mass: 758.29
• IUPAC Name: 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6-diazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-4-hydroxy-1,3-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)nc5c4C(O)N(C)C(=O)N5C)c3C)c2Cl)cc2c1C(N1CCC3(CCCC(=O)N3)C1)CC2
• InChI: InChI=1S/C39H41ClF2N8O4/c1-20-22(8-6-11-25(20)43-33-30-35(46-34(45-33)32(41)42)48(2)38(53)49(3)37(30)52)23-9-5-10-24(31(23)40)26-18-21-13-14-27(29(21)36(44-26)54-4)50-17-16-39(19-50)15-7-12-28(51)47-39/h5-6,8-11,18,27,32,37,52H,7,12-17,19H2,1-4H3,(H,47,51)(H,43,45,46)
• InChIKey: PLRRGWXELTUIEI-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 136.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.26
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6-diazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-4-hydroxy-1,3-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6-diazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-4-hydroxy-1,3-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 177215803) is 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6-diazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-4-hydroxy-1,3-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6-diazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-4-hydroxy-1,3-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6-diazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-4-hydroxy-1,3-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)nc5c4C(O)N(C)C(=O)N5C)c3C)c2Cl)cc2c1C(N1CCC3(CCCC(=O)N3)C1)CC2.

What is the InChIKey of 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6-diazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-4-hydroxy-1,3-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is PLRRGWXELTUIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClF2N8O4/c1-20-22(8-6-11-25(20)43-33-30-35(46-34(45-33)32(41)42)48(2)38(53)49(3)37(30)52)23-9-5-10-24(31(23)40)26-18-21-13-14-27(29(21)36(44-26)54-4)50-17-16-39(19-50)15-7-12-28(51)47-39/h5-6,8-11,18,27,32,37,52H,7,12-17,19H2,1-4H3,(H,47,51)(H,43,45,46).

What are the key properties of 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6-diazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-4-hydroxy-1,3-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6-diazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-4-hydroxy-1,3-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 759.26 g/mol, XLogP of 7.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6-diazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-4-hydroxy-1,3-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 177215803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).