5-[2-chloro-3-[2-chloro-3-[7-[2-[1-(2-hydroxyethyl)-2-oxo-1,3-diazinan-4-yl]ethyl-methylamino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione

C40H44Cl2N8O5 — CID 177214692

About 5-[2-chloro-3-[2-chloro-3-[7-[2-[1-(2-hydroxyethyl)-2-oxo-1,3-diazinan-4-yl]ethyl-methylamino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione

5-[2-chloro-3-[2-chloro-3-[7-[2-[1-(2-hydroxyethyl)-2-oxo-1,3-diazinan-4-yl]ethyl-methylamino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 177214692) has the molecular formula C40H44Cl2N8O5 and a molecular weight of 787.75 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[7-[2-[1-(2-hydroxyethyl)-2-oxo-1,3-diazinan-4-yl]ethyl-methylamino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-[7-[2-[1-(2-hydroxyethyl)-2-oxo-1,3-diazinan-4-yl]ethyl-methylamino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
• PubChem CID: 177214692
• Molecular Formula: C40H44Cl2N8O5
• Molecular Weight: 787.75 g/mol
• Exact Mass: 786.28
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[7-[2-[1-(2-hydroxyethyl)-2-oxo-1,3-diazinan-4-yl]ethyl-methylamino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1C(N(C)CCC1CCN(CCO)C(=O)N1)CC2
• InChI: InChI=1S/C40H44Cl2N8O5/c1-22-20-31-33(38(52)49(4)40(54)48(31)3)36(43-22)45-28-11-7-9-26(35(28)42)25-8-6-10-27(34(25)41)29-21-23-12-13-30(32(23)37(46-29)55-5)47(2)16-14-24-15-17-50(18-19-51)39(53)44-24/h6-11,20-21,24,30,51H,12-19H2,1-5H3,(H,43,45)(H,44,53)
• InChIKey: SOZFXZHOMRMMJP-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 146.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.75
LogP ≤ 5	5.81
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-[7-[2-[1-(2-hydroxyethyl)-2-oxo-1,3-diazinan-4-yl]ethyl-methylamino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-[7-[2-[1-(2-hydroxyethyl)-2-oxo-1,3-diazinan-4-yl]ethyl-methylamino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione (CID 177214692) is 5-[2-chloro-3-[2-chloro-3-[7-[2-[1-(2-hydroxyethyl)-2-oxo-1,3-diazinan-4-yl]ethyl-methylamino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-[7-[2-[1-(2-hydroxyethyl)-2-oxo-1,3-diazinan-4-yl]ethyl-methylamino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-[7-[2-[1-(2-hydroxyethyl)-2-oxo-1,3-diazinan-4-yl]ethyl-methylamino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione is COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1C(N(C)CCC1CCN(CCO)C(=O)N1)CC2.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[7-[2-[1-(2-hydroxyethyl)-2-oxo-1,3-diazinan-4-yl]ethyl-methylamino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The InChIKey is SOZFXZHOMRMMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44Cl2N8O5/c1-22-20-31-33(38(52)49(4)40(54)48(31)3)36(43-22)45-28-11-7-9-26(35(28)42)25-8-6-10-27(34(25)41)29-21-23-12-13-30(32(23)37(46-29)55-5)47(2)16-14-24-15-17-50(18-19-51)39(53)44-24/h6-11,20-21,24,30,51H,12-19H2,1-5H3,(H,43,45)(H,44,53).

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[7-[2-[1-(2-hydroxyethyl)-2-oxo-1,3-diazinan-4-yl]ethyl-methylamino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione?

5-[2-chloro-3-[2-chloro-3-[7-[2-[1-(2-hydroxyethyl)-2-oxo-1,3-diazinan-4-yl]ethyl-methylamino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 787.75 g/mol, XLogP of 5.81, 11 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-[7-[2-[1-(2-hydroxyethyl)-2-oxo-1,3-diazinan-4-yl]ethyl-methylamino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177214692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).