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

C27H33N7O3 — CID 169232369

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

2-amino-8-[(3R)-1-(1-hydroxyethyl)azepan-3-yl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169232369) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-amino-8-[(3R)-1-(1-hydroxyethyl)azepan-3-yl]-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-[(3R)-1-(1-hydroxyethyl)azepan-3-yl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 169232369
• Molecular Formula: C27H33N7O3
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.26
• IUPAC Name: 2-amino-8-[(3R)-1-(1-hydroxyethyl)azepan-3-yl]-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([C@@H]3CCCCN(C(C)O)C3)c2=O)c2cccc(C)c21
• InChI: InChI=1S/C27H33N7O3/c1-4-23(36)33-13-12-32(21-10-7-8-17(2)24(21)33)22-14-19-15-29-27(28)30-25(19)34(26(22)37)20-9-5-6-11-31(16-20)18(3)35/h4,7-8,10,14-15,18,20,35H,1,5-6,9,11-13,16H2,2-3H3,(H2,28,29,30)/t18?,20-/m1/s1
• InChIKey: XKEKKTKHNUIJFY-ROPPNANJSA-N
• XLogP: 2.72
• TPSA: 120.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
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-[(3R)-1-(1-hydroxyethyl)azepan-3-yl]-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-[(3R)-1-(1-hydroxyethyl)azepan-3-yl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one (CID 169232369) is 2-amino-8-[(3R)-1-(1-hydroxyethyl)azepan-3-yl]-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-[(3R)-1-(1-hydroxyethyl)azepan-3-yl]-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-[(3R)-1-(1-hydroxyethyl)azepan-3-yl]-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([C@@H]3CCCCN(C(C)O)C3)c2=O)c2cccc(C)c21.

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

The InChIKey is XKEKKTKHNUIJFY-ROPPNANJSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-4-23(36)33-13-12-32(21-10-7-8-17(2)24(21)33)22-14-19-15-29-27(28)30-25(19)34(26(22)37)20-9-5-6-11-31(16-20)18(3)35/h4,7-8,10,14-15,18,20,35H,1,5-6,9,11-13,16H2,2-3H3,(H2,28,29,30)/t18?,20-/m1/s1.

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

2-amino-8-[(3R)-1-(1-hydroxyethyl)azepan-3-yl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 503.61 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[(3R)-1-(1-hydroxyethyl)azepan-3-yl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169232369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).