2-[(2R)-1-(2-fluoroprop-2-enoyl)-4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile

C33H37FN6O3 — CID 146380077

About 2-[(2R)-1-(2-fluoroprop-2-enoyl)-4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile

2-[(2R)-1-(2-fluoroprop-2-enoyl)-4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 146380077) has the molecular formula C33H37FN6O3 and a molecular weight of 584.70 g/mol. Its IUPAC name is 2-[(2R)-1-(2-fluoroprop-2-enoyl)-4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2R)-1-(2-fluoroprop-2-enoyl)-4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 146380077
• Molecular Formula: C33H37FN6O3
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.29
• IUPAC Name: 2-[(2R)-1-(2-fluoroprop-2-enoyl)-4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@@H](c2cc(O)cc4ccccc24)C3)C[C@H]1CC#N
• InChI: InChI=1S/C33H37FN6O3/c1-21(34)32(42)40-15-14-39(19-24(40)11-12-35)31-28-10-9-23(29-18-26(41)16-22-6-3-4-8-27(22)29)17-30(28)36-33(37-31)43-20-25-7-5-13-38(25)2/h3-4,6,8,16,18,23-25,41H,1,5,7,9-11,13-15,17,19-20H2,2H3/t23-,24-,25+/m1/s1
• InChIKey: CZQQSWIQLAELLX-SDHSZQHLSA-N
• XLogP: 4.49
• TPSA: 105.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
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 2-[(2R)-1-(2-fluoroprop-2-enoyl)-4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2R)-1-(2-fluoroprop-2-enoyl)-4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (CID 146380077) is 2-[(2R)-1-(2-fluoroprop-2-enoyl)-4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2R)-1-(2-fluoroprop-2-enoyl)-4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2R)-1-(2-fluoroprop-2-enoyl)-4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@@H](c2cc(O)cc4ccccc24)C3)C[C@H]1CC#N.

What is the InChIKey of 2-[(2R)-1-(2-fluoroprop-2-enoyl)-4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is CZQQSWIQLAELLX-SDHSZQHLSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-21(34)32(42)40-15-14-39(19-24(40)11-12-35)31-28-10-9-23(29-18-26(41)16-22-6-3-4-8-27(22)29)17-30(28)36-33(37-31)43-20-25-7-5-13-38(25)2/h3-4,6,8,16,18,23-25,41H,1,5,7,9-11,13-15,17,19-20H2,2H3/t23-,24-,25+/m1/s1.

What are the key properties of 2-[(2R)-1-(2-fluoroprop-2-enoyl)-4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2R)-1-(2-fluoroprop-2-enoyl)-4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 584.70 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-(2-fluoroprop-2-enoyl)-4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146380077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).