5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C36H32Cl2F2N8O5 — CID 177215581

About 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 177215581) has the molecular formula C36H32Cl2F2N8O5 and a molecular weight of 765.61 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• PubChem CID: 177215581
• Molecular Formula: C36H32Cl2F2N8O5
• Molecular Weight: 765.61 g/mol
• Exact Mass: 764.18
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-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)c3Cl)c2Cl)cc2c1[C@@H](N1CC3(CNC(=O)CO3)C1)CC2
• InChI: InChI=1S/C36H32Cl2F2N8O5/c1-46-32-26(34(50)47(2)35(46)51)30(44-31(45-32)29(39)40)42-21-9-5-7-19(28(21)38)18-6-4-8-20(27(18)37)22-12-17-10-11-23(25(17)33(43-22)52-3)48-15-36(16-48)14-41-24(49)13-53-36/h4-9,12,23,29H,10-11,13-16H2,1-3H3,(H,41,49)(H,42,44,45)/t23-/m0/s1
• InChIKey: CWWFQPKTCHZCJA-QHCPKHFHSA-N
• XLogP: 4.94
• TPSA: 145.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.61
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 177215581) is 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-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)c3Cl)c2Cl)cc2c1[C@@H](N1CC3(CNC(=O)CO3)C1)CC2.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The InChIKey is CWWFQPKTCHZCJA-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H32Cl2F2N8O5/c1-46-32-26(34(50)47(2)35(46)51)30(44-31(45-32)29(39)40)42-21-9-5-7-19(28(21)38)18-6-4-8-20(27(18)37)22-12-17-10-11-23(25(17)33(43-22)52-3)48-15-36(16-48)14-41-24(49)13-53-36/h4-9,12,23,29H,10-11,13-16H2,1-3H3,(H,41,49)(H,42,44,45)/t23-/m0/s1.

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 765.61 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177215581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).