5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C38H41ClN8O4 — CID 177214892

About 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 177214892) has the molecular formula C38H41ClN8O4 and a molecular weight of 709.25 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• PubChem CID: 177214892
• Molecular Formula: C38H41ClN8O4
• Molecular Weight: 709.25 g/mol
• Exact Mass: 708.29
• IUPAC Name: 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4ncnc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1C(N(C)CCC1CCCC(=O)N1)CC2
• InChI: InChI=1S/C38H41ClN8O4/c1-21-24(10-8-13-27(21)43-34-32-35(41-20-40-34)46(3)38(50)47(4)37(32)49)25-11-7-12-26(33(25)39)28-19-22-15-16-29(31(22)36(44-28)51-5)45(2)18-17-23-9-6-14-30(48)42-23/h7-8,10-13,19-20,23,29H,6,9,14-18H2,1-5H3,(H,42,48)(H,40,41,43)
• InChIKey: CPIMJCZQYLCMAS-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.25
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 177214892) is 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is COc1nc(-c2cccc(-c3cccc(Nc4ncnc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1C(N(C)CCC1CCCC(=O)N1)CC2.

What is the InChIKey of 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The InChIKey is CPIMJCZQYLCMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClN8O4/c1-21-24(10-8-13-27(21)43-34-32-35(41-20-40-34)46(3)38(50)47(4)37(32)49)25-11-7-12-26(33(25)39)28-19-22-15-16-29(31(22)36(44-28)51-5)45(2)18-17-23-9-6-14-30(48)42-23/h7-8,10-13,19-20,23,29H,6,9,14-18H2,1-5H3,(H,42,48)(H,40,41,43).

What are the key properties of 5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 709.25 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 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-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177214892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).