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

C28H28FN5O3 — CID 171582328

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

2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 171582328) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[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)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 171582328
• Molecular Formula: C28H28FN5O3
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.22
• IUPAC Name: 2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(-c4c(O)cccc4F)c4c(c23)OC(C)(C)CC4)C[C@@H]1CC#N
• InChI: InChI=1S/C28H28FN5O3/c1-4-23(36)34-13-12-33(15-17(34)9-11-30)27-25-21(31-16-32-27)14-19(24-20(29)6-5-7-22(24)35)18-8-10-28(2,3)37-26(18)25/h4-7,14,16-17,35H,1,8-10,12-13,15H2,2-3H3/t17-/m0/s1
• InChIKey: WOAXGWPAMDAGNV-KRWDZBQOSA-N
• XLogP: 4.36
• TPSA: 102.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	4.36
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)-2,2-dimethyl-3,4-dihydropyrano[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)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 171582328) is 2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[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)-2,2-dimethyl-3,4-dihydropyrano[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)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2ncnc3cc(-c4c(O)cccc4F)c4c(c23)OC(C)(C)CC4)C[C@@H]1CC#N.

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

The InChIKey is WOAXGWPAMDAGNV-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-4-23(36)34-13-12-33(15-17(34)9-11-30)27-25-21(31-16-32-27)14-19(24-20(29)6-5-7-22(24)35)18-8-10-28(2,3)37-26(18)25/h4-7,14,16-17,35H,1,8-10,12-13,15H2,2-3H3/t17-/m0/s1.

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

2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 501.56 g/mol, XLogP of 4.36, 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)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).