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

C27H23ClFN7O2 — CID 171582342

About 2-[(2S)-4-[5-(5-chloro-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-(5-chloro-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 171582342) has the molecular formula C27H23ClFN7O2 and a molecular weight of 531.98 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(5-chloro-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-(5-chloro-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: 171582342
• Molecular Formula: C27H23ClFN7O2
• Molecular Weight: 531.98 g/mol
• Exact Mass: 531.16
• IUPAC Name: 2-[(2S)-4-[5-(5-chloro-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(-c4c(Cl)c(F)cc5[nH]ncc45)c4c(c23)OCCC4)C[C@@H]1CC#N
• InChI: InChI=1S/C27H23ClFN7O2/c1-2-22(37)36-8-7-35(13-15(36)5-6-30)27-24-21(31-14-32-27)10-17(16-4-3-9-38-26(16)24)23-18-12-33-34-20(18)11-19(29)25(23)28/h2,10-12,14-15H,1,3-5,7-9,13H2,(H,33,34)/t15-/m0/s1
• InChIKey: NUUYGKPCYZYSRF-HNNXBMFYSA-N
• XLogP: 4.41
• TPSA: 111.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.98
LogP ≤ 5	4.41
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-(5-chloro-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-(5-chloro-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 171582342) is 2-[(2S)-4-[5-(5-chloro-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-(5-chloro-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-(5-chloro-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(-c4c(Cl)c(F)cc5[nH]ncc45)c4c(c23)OCCC4)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[5-(5-chloro-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 NUUYGKPCYZYSRF-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H23ClFN7O2/c1-2-22(37)36-8-7-35(13-15(36)5-6-30)27-24-21(31-14-32-27)10-17(16-4-3-9-38-26(16)24)23-18-12-33-34-20(18)11-19(29)25(23)28/h2,10-12,14-15H,1,3-5,7-9,13H2,(H,33,34)/t15-/m0/s1.

What are the key properties of 2-[(2S)-4-[5-(5-chloro-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-(5-chloro-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 531.98 g/mol, XLogP of 4.41, 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-(5-chloro-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 171582342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).