2-[(2S)-4-[6-chloro-8-fluoro-7-(5-hydroxy-2,3-dimethylphenyl)-2-methoxyquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C26H25ClFN5O3 — CID 156885197

About 2-[(2S)-4-[6-chloro-8-fluoro-7-(5-hydroxy-2,3-dimethylphenyl)-2-methoxyquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[6-chloro-8-fluoro-7-(5-hydroxy-2,3-dimethylphenyl)-2-methoxyquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156885197) has the molecular formula C26H25ClFN5O3 and a molecular weight of 509.97 g/mol. Its IUPAC name is 2-[(2S)-4-[6-chloro-8-fluoro-7-(5-hydroxy-2,3-dimethylphenyl)-2-methoxyquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-chloro-8-fluoro-7-(5-hydroxy-2,3-dimethylphenyl)-2-methoxyquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 156885197
• Molecular Formula: C26H25ClFN5O3
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.16
• IUPAC Name: 2-[(2S)-4-[6-chloro-8-fluoro-7-(5-hydroxy-2,3-dimethylphenyl)-2-methoxyquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4cc(O)cc(C)c4C)c(Cl)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C26H25ClFN5O3/c1-5-21(35)33-9-8-32(13-16(33)6-7-29)25-19-12-20(27)22(18-11-17(34)10-14(2)15(18)3)23(28)24(19)30-26(31-25)36-4/h5,10-12,16,34H,1,6,8-9,13H2,2-4H3/t16-/m0/s1
• InChIKey: JPNBIIVJIZFBRK-INIZCTEOSA-N
• XLogP: 4.54
• TPSA: 102.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.97
LogP ≤ 5	4.54
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-[6-chloro-8-fluoro-7-(5-hydroxy-2,3-dimethylphenyl)-2-methoxyquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6-chloro-8-fluoro-7-(5-hydroxy-2,3-dimethylphenyl)-2-methoxyquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156885197) is 2-[(2S)-4-[6-chloro-8-fluoro-7-(5-hydroxy-2,3-dimethylphenyl)-2-methoxyquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[6-chloro-8-fluoro-7-(5-hydroxy-2,3-dimethylphenyl)-2-methoxyquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[6-chloro-8-fluoro-7-(5-hydroxy-2,3-dimethylphenyl)-2-methoxyquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4cc(O)cc(C)c4C)c(Cl)cc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[6-chloro-8-fluoro-7-(5-hydroxy-2,3-dimethylphenyl)-2-methoxyquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is JPNBIIVJIZFBRK-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25ClFN5O3/c1-5-21(35)33-9-8-32(13-16(33)6-7-29)25-19-12-20(27)22(18-11-17(34)10-14(2)15(18)3)23(28)24(19)30-26(31-25)36-4/h5,10-12,16,34H,1,6,8-9,13H2,2-4H3/t16-/m0/s1.

What are the key properties of 2-[(2S)-4-[6-chloro-8-fluoro-7-(5-hydroxy-2,3-dimethylphenyl)-2-methoxyquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[6-chloro-8-fluoro-7-(5-hydroxy-2,3-dimethylphenyl)-2-methoxyquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 509.97 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-chloro-8-fluoro-7-(5-hydroxy-2,3-dimethylphenyl)-2-methoxyquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156885197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).