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

C30H33N7O3 — CID 169232610

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

2-amino-8-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169232610) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 2-amino-8-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-amino-8-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 169232610
• Molecular Formula: C30H33N7O3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.26
• IUPAC Name: 2-amino-8-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]-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(N)nc3n(-c3ccc(OCCN(C)C)c(C)c3)c2=O)c2cccc(C)c21
• InChI: InChI=1S/C30H33N7O3/c1-6-26(38)36-13-12-35(23-9-7-8-19(2)27(23)36)24-17-21-18-32-30(31)33-28(21)37(29(24)39)22-10-11-25(20(3)16-22)40-15-14-34(4)5/h6-11,16-18H,1,12-15H2,2-5H3,(H2,31,32,33)
• InChIKey: CSWNUSHQVMWEIK-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 109.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-8-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one (CID 169232610) is 2-amino-8-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]-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-amino-8-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-amino-8-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]-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(N)nc3n(-c3ccc(OCCN(C)C)c(C)c3)c2=O)c2cccc(C)c21.

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

The InChIKey is CSWNUSHQVMWEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-6-26(38)36-13-12-35(23-9-7-8-19(2)27(23)36)24-17-21-18-32-30(31)33-28(21)37(29(24)39)22-10-11-25(20(3)16-22)40-15-14-34(4)5/h6-11,16-18H,1,12-15H2,2-5H3,(H2,31,32,33).

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

2-amino-8-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 539.64 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169232610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).