5-[3-[2-chloro-3-[(7R)-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]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C37H35ClF2N8O5 — CID 177214994

About 5-[3-[2-chloro-3-[(7R)-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]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

5-[3-[2-chloro-3-[(7R)-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]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 177214994) has the molecular formula C37H35ClF2N8O5 and a molecular weight of 745.19 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[(7R)-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]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-[(7R)-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]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• PubChem CID: 177214994
• Molecular Formula: C37H35ClF2N8O5
• Molecular Weight: 745.19 g/mol
• Exact Mass: 744.24
• IUPAC Name: 5-[3-[2-chloro-3-[(7R)-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]-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)cc2c1[C@H](N1CC3(CNC(=O)CO3)C1)CC2
• InChI: InChI=1S/C37H35ClF2N8O5/c1-18-20(7-6-10-23(18)42-31-28-33(45-32(44-31)30(39)40)46(2)36(51)47(3)35(28)50)21-8-5-9-22(29(21)38)24-13-19-11-12-25(27(19)34(43-24)52-4)48-16-37(17-48)15-41-26(49)14-53-37/h5-10,13,25,30H,11-12,14-17H2,1-4H3,(H,41,49)(H,42,44,45)/t25-/m1/s1
• InChIKey: IOFNWCXTXYJTLG-RUZDIDTESA-N
• XLogP: 4.60
• 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	745.19
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[(7R)-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]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[3-[2-chloro-3-[(7R)-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]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 177214994) is 5-[3-[2-chloro-3-[(7R)-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]-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-[(7R)-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]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[3-[2-chloro-3-[(7R)-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]-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)cc2c1[C@H](N1CC3(CNC(=O)CO3)C1)CC2.

What is the InChIKey of 5-[3-[2-chloro-3-[(7R)-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]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The InChIKey is IOFNWCXTXYJTLG-RUZDIDTESA-N. The full InChI is InChI=1S/C37H35ClF2N8O5/c1-18-20(7-6-10-23(18)42-31-28-33(45-32(44-31)30(39)40)46(2)36(51)47(3)35(28)50)21-8-5-9-22(29(21)38)24-13-19-11-12-25(27(19)34(43-24)52-4)48-16-37(17-48)15-41-26(49)14-53-37/h5-10,13,25,30H,11-12,14-17H2,1-4H3,(H,41,49)(H,42,44,45)/t25-/m1/s1.

What are the key properties of 5-[3-[2-chloro-3-[(7R)-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]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

5-[3-[2-chloro-3-[(7R)-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]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 745.19 g/mol, XLogP of 4.60, 7 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-[(7R)-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]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177214994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).