2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C26H27FN4O3 — CID 163256412

About 2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 163256412) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 163256412
• Molecular Formula: C26H27FN4O3
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.21
• IUPAC Name: 2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2COC(c2cccc4cccc(C)c24)C3)CC1
• InChI: InChI=1S/C26H27FN4O3/c1-16-6-4-7-18-8-5-9-19(23(16)18)22-14-21-20(15-34-22)24(29-26(28-21)33-3)30-10-12-31(13-11-30)25(32)17(2)27/h4-9,22H,2,10-15H2,1,3H3
• InChIKey: JECFYYVMBRJQKD-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 163256412) is 2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2COC(c2cccc4cccc(C)c24)C3)CC1.

What is the InChIKey of 2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is JECFYYVMBRJQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-16-6-4-7-18-8-5-9-19(23(16)18)22-14-21-20(15-34-22)24(29-26(28-21)33-3)30-10-12-31(13-11-30)25(32)17(2)27/h4-9,22H,2,10-15H2,1,3H3.

What are the key properties of 2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 462.53 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163256412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).