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

C26H29FN6O3 — CID 169232850

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

2-amino-8-[(1S,4S)-3-fluoro-4-methoxycyclohexyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169232850) has the molecular formula C26H29FN6O3 and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-amino-8-[(1S,4S)-3-fluoro-4-methoxycyclohexyl]-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-[(1S,4S)-3-fluoro-4-methoxycyclohexyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 169232850
• Molecular Formula: C26H29FN6O3
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.23
• IUPAC Name: 2-amino-8-[(1S,4S)-3-fluoro-4-methoxycyclohexyl]-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]3CC[C@H](OC)C(F)C3)c2=O)c2cccc(C)c21
• InChI: InChI=1S/C26H29FN6O3/c1-4-22(34)32-11-10-31(19-7-5-6-15(2)23(19)32)20-12-16-14-29-26(28)30-24(16)33(25(20)35)17-8-9-21(36-3)18(27)13-17/h4-7,12,14,17-18,21H,1,8-11,13H2,2-3H3,(H2,28,29,30)/t17-,18?,21-/m0/s1
• InChIKey: DTCGXYBSIGXRRT-XBZLUXOVSA-N
• XLogP: 3.43
• TPSA: 106.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
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 2-amino-8-[(1S,4S)-3-fluoro-4-methoxycyclohexyl]-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-[(1S,4S)-3-fluoro-4-methoxycyclohexyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one (CID 169232850) is 2-amino-8-[(1S,4S)-3-fluoro-4-methoxycyclohexyl]-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-[(1S,4S)-3-fluoro-4-methoxycyclohexyl]-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-[(1S,4S)-3-fluoro-4-methoxycyclohexyl]-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]3CC[C@H](OC)C(F)C3)c2=O)c2cccc(C)c21.

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

The InChIKey is DTCGXYBSIGXRRT-XBZLUXOVSA-N. The full InChI is InChI=1S/C26H29FN6O3/c1-4-22(34)32-11-10-31(19-7-5-6-15(2)23(19)32)20-12-16-14-29-26(28)30-24(16)33(25(20)35)17-8-9-21(36-3)18(27)13-17/h4-7,12,14,17-18,21H,1,8-11,13H2,2-3H3,(H2,28,29,30)/t17-,18?,21-/m0/s1.

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

2-amino-8-[(1S,4S)-3-fluoro-4-methoxycyclohexyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 492.56 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[(1S,4S)-3-fluoro-4-methoxycyclohexyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169232850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).