2-[(2S)-4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C36H35Cl2FN6O3 — CID 167140568

About 2-[(2S)-4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 167140568) has the molecular formula C36H35Cl2FN6O3 and a molecular weight of 689.62 g/mol. Its IUPAC name is 2-[(2S)-4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 167140568
• Molecular Formula: C36H35Cl2FN6O3
• Molecular Weight: 689.62 g/mol
• Exact Mass: 688.21
• IUPAC Name: 2-[(2S)-4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(OC4CC4)c(-c4cccc5cccc(Cl)c45)c(Cl)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C36H35Cl2FN6O3/c1-21(39)35(46)45-17-16-44(19-23(45)13-14-40)34-27-18-29(38)31(26-9-3-6-22-7-4-10-28(37)30(22)26)33(48-25-11-12-25)32(27)41-36(42-34)47-20-24-8-5-15-43(24)2/h3-4,6-7,9-10,18,23-25H,1,5,8,11-13,15-17,19-20H2,2H3/t23-,24-/m0/s1
• InChIKey: QHMLLVMABKISIB-ZEQRLZLVSA-N
• XLogP: 7.19
• TPSA: 94.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.62
LogP ≤ 5	7.19
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 2-[(2S)-4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 167140568) is 2-[(2S)-4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(OC4CC4)c(-c4cccc5cccc(Cl)c45)c(Cl)cc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is QHMLLVMABKISIB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C36H35Cl2FN6O3/c1-21(39)35(46)45-17-16-44(19-23(45)13-14-40)34-27-18-29(38)31(26-9-3-6-22-7-4-10-28(37)30(22)26)33(48-25-11-12-25)32(27)41-36(42-34)47-20-24-8-5-15-43(24)2/h3-4,6-7,9-10,18,23-25H,1,5,8,11-13,15-17,19-20H2,2H3/t23-,24-/m0/s1.

What are the key properties of 2-[(2S)-4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 689.62 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-cyclopropyloxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167140568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).