5-[3-[2-chloro-3-[1-methoxy-7-(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

C38H38ClF2N9O4 — CID 177216478

About 5-[3-[2-chloro-3-[1-methoxy-7-(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-(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 177216478) has the molecular formula C38H38ClF2N9O4 and a molecular weight of 758.23 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[1-methoxy-7-(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-(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: 177216478
• Molecular Formula: C38H38ClF2N9O4
• Molecular Weight: 758.23 g/mol
• Exact Mass: 757.27
• IUPAC Name: 5-[3-[2-chloro-3-[1-methoxy-7-(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: COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)nc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1C(N1CCC3(CCNC(=O)N3)C1)CC2
• InChI: InChI=1S/C38H38ClF2N9O4/c1-19-21(7-6-10-24(19)43-31-28-33(46-32(45-31)30(40)41)48(2)37(53)49(3)35(28)51)22-8-5-9-23(29(22)39)25-17-20-11-12-26(27(20)34(44-25)54-4)50-16-14-38(18-50)13-15-42-36(52)47-38/h5-10,17,26,30H,11-16,18H2,1-4H3,(H2,42,47,52)(H,43,45,46)
• InChIKey: UZUBBNHPMPBYNW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 148.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.23
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[1-methoxy-7-(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-(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 177216478) is 5-[3-[2-chloro-3-[1-methoxy-7-(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-(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-(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 COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)nc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1C(N1CCC3(CCNC(=O)N3)C1)CC2.

What is the InChIKey of 5-[3-[2-chloro-3-[1-methoxy-7-(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 UZUBBNHPMPBYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClF2N9O4/c1-19-21(7-6-10-24(19)43-31-28-33(46-32(45-31)30(40)41)48(2)37(53)49(3)35(28)51)22-8-5-9-23(29(22)39)25-17-20-11-12-26(27(20)34(44-25)54-4)50-16-14-38(18-50)13-15-42-36(52)47-38/h5-10,17,26,30H,11-16,18H2,1-4H3,(H2,42,47,52)(H,43,45,46).

What are the key properties of 5-[3-[2-chloro-3-[1-methoxy-7-(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-(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 758.23 g/mol, XLogP of 5.54, 7 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-[1-methoxy-7-(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 177216478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).