2-[4-[(7R)-7-(3-fluoro-2-methylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H35FN6O4 — CID 155726810

About 2-[4-[(7R)-7-(3-fluoro-2-methylphenoxy)-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-(3-fluoro-2-methylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155726810) has the molecular formula C30H35FN6O4 and a molecular weight of 562.65 g/mol. Its IUPAC name is 2-[4-[(7R)-7-(3-fluoro-2-methylphenoxy)-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-(3-fluoro-2-methylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155726810
• Molecular Formula: C30H35FN6O4
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.27
• IUPAC Name: 2-[4-[(7R)-7-(3-fluoro-2-methylphenoxy)-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](Oc2cccc(F)c2C)C3=O)CC1CC#N
• InChI: InChI=1S/C30H35FN6O4/c1-4-26(38)37-16-15-36(17-20(37)12-13-32)29-22-10-11-25(41-24-9-5-8-23(31)19(24)2)28(39)27(22)33-30(34-29)40-18-21-7-6-14-35(21)3/h4-5,8-9,20-21,25H,1,6-7,10-12,14-18H2,2-3H3/t20?,21?,25-/m1/s1
• InChIKey: WVXUQAVRYCWFIJ-UXIGSVSMSA-N
• XLogP: 3.09
• 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	562.65
LogP ≤ 5	3.09
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-(3-fluoro-2-methylphenoxy)-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-(3-fluoro-2-methylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155726810) is 2-[4-[(7R)-7-(3-fluoro-2-methylphenoxy)-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-(3-fluoro-2-methylphenoxy)-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-(3-fluoro-2-methylphenoxy)-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](Oc2cccc(F)c2C)C3=O)CC1CC#N.

What is the InChIKey of 2-[4-[(7R)-7-(3-fluoro-2-methylphenoxy)-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 WVXUQAVRYCWFIJ-UXIGSVSMSA-N. The full InChI is InChI=1S/C30H35FN6O4/c1-4-26(38)37-16-15-36(17-20(37)12-13-32)29-22-10-11-25(41-24-9-5-8-23(31)19(24)2)28(39)27(22)33-30(34-29)40-18-21-7-6-14-35(21)3/h4-5,8-9,20-21,25H,1,6-7,10-12,14-18H2,2-3H3/t20?,21?,25-/m1/s1.

What are the key properties of 2-[4-[(7R)-7-(3-fluoro-2-methylphenoxy)-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-(3-fluoro-2-methylphenoxy)-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 562.65 g/mol, XLogP of 3.09, 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-(3-fluoro-2-methylphenoxy)-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 155726810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).