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

C₂₇H₂₄FN₇O₂ — CID 171582281

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

2-[(2S)-4-[5-(6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 171582281) has the molecular formula C₂₇H₂₄FN₇O₂ and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(6-fluoro-1H-indazol-4-yl)-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-(6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 171582281
• Molecular Formula: C₂₇H₂₄FN₇O₂
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.20
• IUPAC Name: 2-[(2S)-4-[5-(6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(-c4cc(F)cc5[nH]ncc45)c4c(c23)OCCC4)C[C@@H]1CC#N
• InChI: InChI=1S/C27H24FN7O2/c1-2-24(36)35-8-7-34(14-17(35)5-6-29)27-25-23(30-15-31-27)12-20(18-4-3-9-37-26(18)25)19-10-16(28)11-22-21(19)13-32-33-22/h2,10-13,15,17H,1,3-5,7-9,14H2,(H,32,33)/t17-/m0/s1
• InChIKey: FABKITCKZPIYJW-KRWDZBQOSA-N
• XLogP: 3.75
• TPSA: 111.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	3.75
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-(6-fluoro-1H-indazol-4-yl)-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-(6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 171582281) is 2-[(2S)-4-[5-(6-fluoro-1H-indazol-4-yl)-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-(6-fluoro-1H-indazol-4-yl)-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-(6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2ncnc3cc(-c4cc(F)cc5[nH]ncc45)c4c(c23)OCCC4)C[C@@H]1CC#N.

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

The InChIKey is FABKITCKZPIYJW-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H24FN7O2/c1-2-24(36)35-8-7-34(14-17(35)5-6-29)27-25-23(30-15-31-27)12-20(18-4-3-9-37-26(18)25)19-10-16(28)11-22-21(19)13-32-33-22/h2,10-13,15,17H,1,3-5,7-9,14H2,(H,32,33)/t17-/m0/s1.

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

2-[(2S)-4-[5-(6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 497.53 g/mol, XLogP of 3.75, 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-(6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171582281 — identifiers, structure, computed properties (public domain)

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