2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one

C38H40FN7O5 — CID 169232479

About 2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one

2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169232479) has the molecular formula C38H40FN7O5 and a molecular weight of 693.78 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 169232479
• Molecular Formula: C38H40FN7O5
• Molecular Weight: 693.78 g/mol
• Exact Mass: 693.31
• IUPAC Name: 2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CCN(c2cc3cnc(NCc4ccc(OC)cc4OC)nc3n(-c3ccc(OCCN(C)C)c(F)c3)c2=O)c2cccc(C)c21
• InChI: InChI=1S/C38H40FN7O5/c1-7-34(47)45-16-15-44(30-10-8-9-24(2)35(30)45)31-19-26-23-41-38(40-22-25-11-13-28(49-5)21-33(25)50-6)42-36(26)46(37(31)48)27-12-14-32(29(39)20-27)51-18-17-43(3)4/h7-14,19-21,23H,1,15-18,22H2,2-6H3,(H,40,41,42)
• InChIKey: OSOQTBBZCTXOFI-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 114.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.78
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one (CID 169232479) is 2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CCN(c2cc3cnc(NCc4ccc(OC)cc4OC)nc3n(-c3ccc(OCCN(C)C)c(F)c3)c2=O)c2cccc(C)c21.

What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is OSOQTBBZCTXOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN7O5/c1-7-34(47)45-16-15-44(30-10-8-9-24(2)35(30)45)31-19-26-23-41-38(40-22-25-11-13-28(49-5)21-33(25)50-6)42-36(26)46(37(31)48)27-12-14-32(29(39)20-27)51-18-17-43(3)4/h7-14,19-21,23H,1,15-18,22H2,2-6H3,(H,40,41,42).

What are the key properties of 2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one?

2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 693.78 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169232479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).