1-[4-[(7R)-7-[2-[ethenyl(methyl)amino]-4-fluorophenyl]-2-ethoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;propanenitrile

C34H48FN7O2 — CID 155726763

About 1-[4-[(7R)-7-[2-[ethenyl(methyl)amino]-4-fluorophenyl]-2-ethoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;propanenitrile

1-[4-[(7R)-7-[2-[ethenyl(methyl)amino]-4-fluorophenyl]-2-ethoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;propanenitrile (PubChem CID 155726763) has the molecular formula C34H48FN7O2 and a molecular weight of 605.80 g/mol. Its IUPAC name is 1-[4-[(7R)-7-[2-[ethenyl(methyl)amino]-4-fluorophenyl]-2-ethoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;propanenitrile.

Molecular Properties

• Compound Name: 1-[4-[(7R)-7-[2-[ethenyl(methyl)amino]-4-fluorophenyl]-2-ethoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;propanenitrile
• PubChem CID: 155726763
• Molecular Formula: C34H48FN7O2
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.39
• IUPAC Name: 1-[4-[(7R)-7-[2-[ethenyl(methyl)amino]-4-fluorophenyl]-2-ethoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;propanenitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC)nc3c2CC[C@@H](c2ccc(F)cc2N(C)C=C)C3)CC1.CCC#N.CN1CCCC1
• InChI: InChI=1S/C26H32FN5O2.C5H11N.C3H5N/c1-5-24(33)31-12-14-32(15-13-31)25-21-10-8-18(16-22(21)28-26(29-25)34-7-3)20-11-9-19(27)17-23(20)30(4)6-2;1-6-4-2-3-5-6;1-2-3-4/h5-6,9,11,17-18H,1-2,7-8,10,12-16H2,3-4H3;2-5H2,1H3;2H2,1H3/t18-;;/m1../s1
• InChIKey: ILFMXUSBNTVRAK-JPKZNVRTSA-N
• XLogP: 5.33
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7R)-7-[2-[ethenyl(methyl)amino]-4-fluorophenyl]-2-ethoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;propanenitrile?

The IUPAC name of 1-[4-[(7R)-7-[2-[ethenyl(methyl)amino]-4-fluorophenyl]-2-ethoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;propanenitrile (CID 155726763) is 1-[4-[(7R)-7-[2-[ethenyl(methyl)amino]-4-fluorophenyl]-2-ethoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;propanenitrile.

What is the SMILES notation for 1-[4-[(7R)-7-[2-[ethenyl(methyl)amino]-4-fluorophenyl]-2-ethoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;propanenitrile?

The canonical SMILES for 1-[4-[(7R)-7-[2-[ethenyl(methyl)amino]-4-fluorophenyl]-2-ethoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;propanenitrile is C=CC(=O)N1CCN(c2nc(OCC)nc3c2CC[C@@H](c2ccc(F)cc2N(C)C=C)C3)CC1.CCC#N.CN1CCCC1.

What is the InChIKey of 1-[4-[(7R)-7-[2-[ethenyl(methyl)amino]-4-fluorophenyl]-2-ethoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;propanenitrile?

The InChIKey is ILFMXUSBNTVRAK-JPKZNVRTSA-N. The full InChI is InChI=1S/C26H32FN5O2.C5H11N.C3H5N/c1-5-24(33)31-12-14-32(15-13-31)25-21-10-8-18(16-22(21)28-26(29-25)34-7-3)20-11-9-19(27)17-23(20)30(4)6-2;1-6-4-2-3-5-6;1-2-3-4/h5-6,9,11,17-18H,1-2,7-8,10,12-16H2,3-4H3;2-5H2,1H3;2H2,1H3/t18-;;/m1../s1.

What are the key properties of 1-[4-[(7R)-7-[2-[ethenyl(methyl)amino]-4-fluorophenyl]-2-ethoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;propanenitrile?

1-[4-[(7R)-7-[2-[ethenyl(methyl)amino]-4-fluorophenyl]-2-ethoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;propanenitrile has a molecular weight of 605.80 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(7R)-7-[2-[ethenyl(methyl)amino]-4-fluorophenyl]-2-ethoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;propanenitrile is sourced from PubChem (CID 155726763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).