5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C36H35Cl2N9O4 — CID 177215984

About 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione

5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 177215984) has the molecular formula C36H35Cl2N9O4 and a molecular weight of 728.64 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• PubChem CID: 177215984
• Molecular Formula: C36H35Cl2N9O4
• Molecular Weight: 728.64 g/mol
• Exact Mass: 727.22
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C)nc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1C(N1CCC3(CNC(=O)N3)C1)CC2
• InChI: InChI=1S/C36H35Cl2N9O4/c1-18-40-30(27-31(41-18)45(2)35(50)46(3)33(27)48)42-23-10-6-8-21(29(23)38)20-7-5-9-22(28(20)37)24-15-19-11-12-25(26(19)32(43-24)51-4)47-14-13-36(17-47)16-39-34(49)44-36/h5-10,15,25H,11-14,16-17H2,1-4H3,(H2,39,44,49)(H,40,41,42)
• InChIKey: OLWNQJDYBBWZBG-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 148.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.64
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 177215984) is 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione is COc1nc(-c2cccc(-c3cccc(Nc4nc(C)nc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1C(N1CCC3(CNC(=O)N3)C1)CC2.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The InChIKey is OLWNQJDYBBWZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35Cl2N9O4/c1-18-40-30(27-31(41-18)45(2)35(50)46(3)33(27)48)42-23-10-6-8-21(29(23)38)20-7-5-9-22(28(20)37)24-15-19-11-12-25(26(19)32(43-24)51-4)47-14-13-36(17-47)16-39-34(49)44-36/h5-10,15,25H,11-14,16-17H2,1-4H3,(H2,39,44,49)(H,40,41,42).

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 728.64 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177215984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).