N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

C28H25N7O3 — CID 177218490

About N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 177218490) has the molecular formula C28H25N7O3 and a molecular weight of 507.55 g/mol. Its IUPAC name is N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 177218490
• Molecular Formula: C28H25N7O3
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.20
• IUPAC Name: N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(=O)c(N3CCN(C(=O)C=C)c4c(C)cccc43)cc3cnc(N)nc32)c1
• InChI: InChI=1S/C28H25N7O3/c1-4-23(36)31-19-9-7-10-20(15-19)35-26-18(16-30-28(29)32-26)14-22(27(35)38)33-12-13-34(24(37)5-2)25-17(3)8-6-11-21(25)33/h4-11,14-16H,1-2,12-13H2,3H3,(H,31,36)(H2,29,30,32)
• InChIKey: YLPOIQMMYPGFMC-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 126.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 177218490) is N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)c(N3CCN(C(=O)C=C)c4c(C)cccc43)cc3cnc(N)nc32)c1.

What is the InChIKey of N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The InChIKey is YLPOIQMMYPGFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O3/c1-4-23(36)31-19-9-7-10-20(15-19)35-26-18(16-30-28(29)32-26)14-22(27(35)38)33-12-13-34(24(37)5-2)25-17(3)8-6-11-21(25)33/h4-11,14-16H,1-2,12-13H2,3H3,(H,31,36)(H2,29,30,32).

What are the key properties of N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 507.55 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 177218490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).