2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-1-pyrrolidin-1-ylethanone

C26H28FN7O3 — CID 76700426

About 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-1-pyrrolidin-1-ylethanone

2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-1-pyrrolidin-1-ylethanone (PubChem CID 76700426) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-1-pyrrolidin-1-ylethanone
• PubChem CID: 76700426
• Molecular Formula: C26H28FN7O3
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.22
• IUPAC Name: 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-1-pyrrolidin-1-ylethanone
• SMILES: COc1cccc(-c2cc(F)ccc2C2Cc3nc(N)nc(C)c3C(NOCC(=O)N3CCCC3)=N2)n1
• InChI: InChI=1S/C26H28FN7O3/c1-15-24-21(32-26(28)29-15)13-20(31-25(24)33-37-14-23(35)34-10-3-4-11-34)17-9-8-16(27)12-18(17)19-6-5-7-22(30-19)36-2/h5-9,12,20H,3-4,10-11,13-14H2,1-2H3,(H,31,33)(H2,28,29,32)
• InChIKey: KLYDTVAMSYCZBS-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 127.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-1-pyrrolidin-1-ylethanone (CID 76700426) is 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-1-pyrrolidin-1-ylethanone is COc1cccc(-c2cc(F)ccc2C2Cc3nc(N)nc(C)c3C(NOCC(=O)N3CCCC3)=N2)n1.

What is the InChIKey of 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-1-pyrrolidin-1-ylethanone?

The InChIKey is KLYDTVAMSYCZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-15-24-21(32-26(28)29-15)13-20(31-25(24)33-37-14-23(35)34-10-3-4-11-34)17-9-8-16(27)12-18(17)19-6-5-7-22(30-19)36-2/h5-9,12,20H,3-4,10-11,13-14H2,1-2H3,(H,31,33)(H2,28,29,32).

What are the key properties of 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-1-pyrrolidin-1-ylethanone?

2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-1-pyrrolidin-1-ylethanone has a molecular weight of 505.55 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 76700426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).