2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C36H34ClFN6O4 — CID 171582172

IUPAC2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](OC)CN3C)nc3cc(-c4cccc5cccc(Cl)c45)c4ccoc4c23)C[C@@H]1CC#N
InChIInChI=1S/C36H34ClFN6O4/c1-21(38)35(45)44-14-13-43(18-23(44)10-12-39)34-32-30(40-36(41-34)48-20-24-16-25(46-3)19-42(24)2)17-28(27-11-15-47-33(27)32)26-8-4-6-22-7-5-9-29(37)31(22)26/h4-9,11,15,17,23-25H,1,10,13-14,16,18-20H2,2-3H3/t23-,24-,25+/m0/s1
InChIKeyMQOLWEFTPARZAQ-CCDWMCETSA-N
MW669.16 g/mol
LogP6.36
Rot. Bonds8

About 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171582172) has the molecular formula C36H34ClFN6O4 and a molecular weight of 669.16 g/mol. Its IUPAC name is 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID171582172
Molecular FormulaC36H34ClFN6O4
Molecular Weight669.16 g/mol
Exact Mass668.23
IUPAC Name2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](OC)CN3C)nc3cc(-c4cccc5cccc(Cl)c45)c4ccoc4c23)C[C@@H]1CC#N
InChIInChI=1S/C36H34ClFN6O4/c1-21(38)35(45)44-14-13-43(18-23(44)10-12-39)34-32-30(40-36(41-34)48-20-24-16-25(46-3)19-42(24)2)17-28(27-11-15-47-33(27)32)26-8-4-6-22-7-5-9-29(37)31(22)26/h4-9,11,15,17,23-25H,1,10,13-14,16,18-20H2,2-3H3/t23-,24-,25+/m0/s1
InChIKeyMQOLWEFTPARZAQ-CCDWMCETSA-N
XLogP6.36
TPSA107.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.16
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171582172) is 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](OC)CN3C)nc3cc(-c4cccc5cccc(Cl)c45)c4ccoc4c23)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is MQOLWEFTPARZAQ-CCDWMCETSA-N. The full InChI is InChI=1S/C36H34ClFN6O4/c1-21(38)35(45)44-14-13-43(18-23(44)10-12-39)34-32-30(40-36(41-34)48-20-24-16-25(46-3)19-42(24)2)17-28(27-11-15-47-33(27)32)26-8-4-6-22-7-5-9-29(37)31(22)26/h4-9,11,15,17,23-25H,1,10,13-14,16,18-20H2,2-3H3/t23-,24-,25+/m0/s1.
What are the key properties of 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 669.16 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).