2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C26H24FN5O3 — CID 171582260

About 2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 171582260) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 171582260
• Molecular Formula: C26H24FN5O3
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.19
• IUPAC Name: 2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(-c4c(O)cccc4F)c4c(c23)OCCC4)C[C@@H]1CC#N
• InChI: InChI=1S/C26H24FN5O3/c1-2-22(34)32-11-10-31(14-16(32)8-9-28)26-24-20(29-15-30-26)13-18(17-5-4-12-35-25(17)24)23-19(27)6-3-7-21(23)33/h2-3,6-7,13,15-16,33H,1,4-5,8,10-12,14H2/t16-/m0/s1
• InChIKey: BUSDZXLNDUUUKL-INIZCTEOSA-N
• XLogP: 3.58
• TPSA: 102.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 171582260) is 2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2ncnc3cc(-c4c(O)cccc4F)c4c(c23)OCCC4)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is BUSDZXLNDUUUKL-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24FN5O3/c1-2-22(34)32-11-10-31(14-16(32)8-9-28)26-24-20(29-15-30-26)13-18(17-5-4-12-35-25(17)24)23-19(27)6-3-7-21(23)33/h2-3,6-7,13,15-16,33H,1,4-5,8,10-12,14H2/t16-/m0/s1.

What are the key properties of 2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 473.51 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).