1-[4-[3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]piperazin-1-yl]ethanone

C27H31F2N7O2 — CID 122669708

About 1-[4-[3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]piperazin-1-yl]ethanone

1-[4-[3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]piperazin-1-yl]ethanone (PubChem CID 122669708) has the molecular formula C27H31F2N7O2 and a molecular weight of 523.59 g/mol. Its IUPAC name is 1-[4-[3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]piperazin-1-yl]ethanone
• PubChem CID: 122669708
• Molecular Formula: C27H31F2N7O2
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.25
• IUPAC Name: 1-[4-[3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(CCCOc2cc(N3CCc4nc(-c5ncccn5)ncc4C3C)cc(F)c2F)CC1
• InChI: InChI=1S/C27H31F2N7O2/c1-18-21-17-32-27(26-30-6-3-7-31-26)33-23(21)5-9-36(18)20-15-22(28)25(29)24(16-20)38-14-4-8-34-10-12-35(13-11-34)19(2)37/h3,6-7,15-18H,4-5,8-14H2,1-2H3
• InChIKey: SRLXFKLLLJDNHQ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 87.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]piperazin-1-yl]ethanone (CID 122669708) is 1-[4-[3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCCOc2cc(N3CCc4nc(-c5ncccn5)ncc4C3C)cc(F)c2F)CC1.

What is the InChIKey of 1-[4-[3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]piperazin-1-yl]ethanone?

The InChIKey is SRLXFKLLLJDNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O2/c1-18-21-17-32-27(26-30-6-3-7-31-26)33-23(21)5-9-36(18)20-15-22(28)25(29)24(16-20)38-14-4-8-34-10-12-35(13-11-34)19(2)37/h3,6-7,15-18H,4-5,8-14H2,1-2H3.

What are the key properties of 1-[4-[3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]piperazin-1-yl]ethanone?

1-[4-[3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]piperazin-1-yl]ethanone has a molecular weight of 523.59 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122669708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).