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

C27H26FN5O2 — CID 171582278

About 2-[(2S)-4-[5-(2-fluoro-6-methylphenyl)-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-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 171582278) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(2-fluoro-6-methylphenyl)-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-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 171582278
• Molecular Formula: C27H26FN5O2
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.21
• IUPAC Name: 2-[(2S)-4-[5-(2-fluoro-6-methylphenyl)-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(C)cccc4F)c4c(c23)OCCC4)C[C@@H]1CC#N
• InChI: InChI=1S/C27H26FN5O2/c1-3-23(34)33-12-11-32(15-18(33)9-10-29)27-25-22(30-16-31-27)14-20(19-7-5-13-35-26(19)25)24-17(2)6-4-8-21(24)28/h3-4,6,8,14,16,18H,1,5,7,9,11-13,15H2,2H3/t18-/m0/s1
• InChIKey: WXWYICZSAYBYHF-SFHVURJKSA-N
• XLogP: 4.19
• TPSA: 82.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	4.19
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-[(2S)-4-[5-(2-fluoro-6-methylphenyl)-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-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 171582278) is 2-[(2S)-4-[5-(2-fluoro-6-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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(C)cccc4F)c4c(c23)OCCC4)C[C@@H]1CC#N.

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

The InChIKey is WXWYICZSAYBYHF-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-3-23(34)33-12-11-32(15-18(33)9-10-29)27-25-22(30-16-31-27)14-20(19-7-5-13-35-26(19)25)24-17(2)6-4-8-21(24)28/h3-4,6,8,14,16,18H,1,5,7,9,11-13,15H2,2H3/t18-/m0/s1.

What are the key properties of 2-[(2S)-4-[5-(2-fluoro-6-methylphenyl)-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-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 471.54 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[5-(2-fluoro-6-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).