2-[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile

C26H24Cl2N4O3 — CID 158079276

About 2-[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile

2-[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile (PubChem CID 158079276) has the molecular formula C26H24Cl2N4O3 and a molecular weight of 511.41 g/mol. Its IUPAC name is 2-[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile
• PubChem CID: 158079276
• Molecular Formula: C26H24Cl2N4O3
• Molecular Weight: 511.41 g/mol
• Exact Mass: 510.12
• IUPAC Name: 2-[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1CC#N
• InChI: InChI=1S/C26H24Cl2N4O3/c1-4-23(33)32-14-15(9-18(32)7-8-29)10-22-30-13-17-11-16(5-6-19(17)31-22)24-25(27)20(34-2)12-21(35-3)26(24)28/h4-6,11-13,15,18H,1,7,9-10,14H2,2-3H3/t15-,18-/m1/s1
• InChIKey: FMTCDMOZMGXWAY-CRAIPNDOSA-N
• XLogP: 5.48
• TPSA: 88.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	5.48
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,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile (CID 158079276) is 2-[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile is C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1CC#N.

What is the InChIKey of 2-[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile?

The InChIKey is FMTCDMOZMGXWAY-CRAIPNDOSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3/c1-4-23(33)32-14-15(9-18(32)7-8-29)10-22-30-13-17-11-16(5-6-19(17)31-22)24-25(27)20(34-2)12-21(35-3)26(24)28/h4-6,11-13,15,18H,1,7,9-10,14H2,2-3H3/t15-,18-/m1/s1.

What are the key properties of 2-[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile?

2-[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile has a molecular weight of 511.41 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 158079276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).