2-[4-[(7R)-7-(2,4-dimethylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H38N6O4 — CID 155726495

About 2-[4-[(7R)-7-(2,4-dimethylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[(7R)-7-(2,4-dimethylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155726495) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-[4-[(7R)-7-(2,4-dimethylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7R)-7-(2,4-dimethylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155726495
• Molecular Formula: C31H38N6O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.30
• IUPAC Name: 2-[4-[(7R)-7-(2,4-dimethylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CC[C@@H](Oc2ccc(C)cc2C)C3=O)CC1CC#N
• InChI: InChI=1S/C31H38N6O4/c1-5-27(38)37-16-15-36(18-22(37)12-13-32)30-24-9-11-26(41-25-10-8-20(2)17-21(25)3)29(39)28(24)33-31(34-30)40-19-23-7-6-14-35(23)4/h5,8,10,17,22-23,26H,1,6-7,9,11-12,14-16,18-19H2,2-4H3/t22?,23?,26-/m1/s1
• InChIKey: PNWAPFJCVLGLLE-QGPIEZSZSA-N
• XLogP: 3.26
• TPSA: 111.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7R)-7-(2,4-dimethylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7R)-7-(2,4-dimethylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155726495) is 2-[4-[(7R)-7-(2,4-dimethylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[(7R)-7-(2,4-dimethylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[(7R)-7-(2,4-dimethylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CC[C@@H](Oc2ccc(C)cc2C)C3=O)CC1CC#N.

What is the InChIKey of 2-[4-[(7R)-7-(2,4-dimethylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is PNWAPFJCVLGLLE-QGPIEZSZSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-5-27(38)37-16-15-36(18-22(37)12-13-32)30-24-9-11-26(41-25-10-8-20(2)17-21(25)3)29(39)28(24)33-31(34-30)40-19-23-7-6-14-35(23)4/h5,8,10,17,22-23,26H,1,6-7,9,11-12,14-16,18-19H2,2-4H3/t22?,23?,26-/m1/s1.

What are the key properties of 2-[4-[(7R)-7-(2,4-dimethylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[(7R)-7-(2,4-dimethylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 558.68 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7R)-7-(2,4-dimethylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155726495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).