2-[(2S)-4-[(6R,7R)-7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C33H42N6O2 — CID 146380307

About 2-[(2S)-4-[(6R,7R)-7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[(6R,7R)-7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 146380307) has the molecular formula C33H42N6O2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 2-[(2S)-4-[(6R,7R)-7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(6R,7R)-7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 146380307
• Molecular Formula: C33H42N6O2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.34
• IUPAC Name: 2-[(2S)-4-[(6R,7R)-7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2cccc4c2CCC4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H42N6O2/c1-4-31(40)39-17-16-38(20-24(39)13-14-34)32-29-18-22(2)28(27-12-6-9-23-8-5-11-26(23)27)19-30(29)35-33(36-32)41-21-25-10-7-15-37(25)3/h4,6,9,12,22,24-25,28H,1,5,7-8,10-11,13,15-21H2,2-3H3/t22-,24+,25+,28-/m1/s1
• InChIKey: UHMOJADKKLYIQU-FQFFBEATSA-N
• XLogP: 4.07
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(6R,7R)-7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(6R,7R)-7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146380307) is 2-[(2S)-4-[(6R,7R)-7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[(6R,7R)-7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[(6R,7R)-7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2cccc4c2CCC4)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[(6R,7R)-7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is UHMOJADKKLYIQU-FQFFBEATSA-N. The full InChI is InChI=1S/C33H42N6O2/c1-4-31(40)39-17-16-38(20-24(39)13-14-34)32-29-18-22(2)28(27-12-6-9-23-8-5-11-26(23)27)19-30(29)35-33(36-32)41-21-25-10-7-15-37(25)3/h4,6,9,12,22,24-25,28H,1,5,7-8,10-11,13,15-21H2,2-3H3/t22-,24+,25+,28-/m1/s1.

What are the key properties of 2-[(2S)-4-[(6R,7R)-7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[(6R,7R)-7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 554.74 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(6R,7R)-7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 146380307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).