2-[(2S)-4-[4-(2-fluoro-6-hydroxyphenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C31H30F2N6O4 — CID 171582262

IUPAC2-[(2S)-4-[4-(2-fluoro-6-hydroxyphenyl)-7-[[(2S)-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]3CCCN3C)nc3cc(-c4c(O)cccc4F)c4ccoc4c23)C[C@@H]1CC#N
InChIInChI=1S/C31H30F2N6O4/c1-18(32)30(41)39-13-12-38(16-19(39)8-10-34)29-27-24(35-31(36-29)43-17-20-5-4-11-37(20)2)15-22(21-9-14-42-28(21)27)26-23(33)6-3-7-25(26)40/h3,6-7,9,14-15,19-20,40H,1,4-5,8,11-13,16-17H2,2H3/t19-,20-/m0/s1
InChIKeyQGWRVKCNYUKDKH-PMACEKPBSA-N
MW588.62 g/mol
LogP4.77
Rot. Bonds7

About 2-[(2S)-4-[4-(2-fluoro-6-hydroxyphenyl)-7-[[(2S)-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-(2-fluoro-6-hydroxyphenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171582262) has the molecular formula C31H30F2N6O4 and a molecular weight of 588.62 g/mol. Its IUPAC name is 2-[(2S)-4-[4-(2-fluoro-6-hydroxyphenyl)-7-[[(2S)-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-(2-fluoro-6-hydroxyphenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID171582262
Molecular FormulaC31H30F2N6O4
Molecular Weight588.62 g/mol
Exact Mass588.23
IUPAC Name2-[(2S)-4-[4-(2-fluoro-6-hydroxyphenyl)-7-[[(2S)-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]3CCCN3C)nc3cc(-c4c(O)cccc4F)c4ccoc4c23)C[C@@H]1CC#N
InChIInChI=1S/C31H30F2N6O4/c1-18(32)30(41)39-13-12-38(16-19(39)8-10-34)29-27-24(35-31(36-29)43-17-20-5-4-11-37(20)2)15-22(21-9-14-42-28(21)27)26-23(33)6-3-7-25(26)40/h3,6-7,9,14-15,19-20,40H,1,4-5,8,11-13,16-17H2,2H3/t19-,20-/m0/s1
InChIKeyQGWRVKCNYUKDKH-PMACEKPBSA-N
XLogP4.77
TPSA118.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.62
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[4-(2-fluoro-6-hydroxyphenyl)-7-[[(2S)-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-(2-fluoro-6-hydroxyphenyl)-7-[[(2S)-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-(2-fluoro-6-hydroxyphenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171582262) is 2-[(2S)-4-[4-(2-fluoro-6-hydroxyphenyl)-7-[[(2S)-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-(2-fluoro-6-hydroxyphenyl)-7-[[(2S)-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-(2-fluoro-6-hydroxyphenyl)-7-[[(2S)-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]3CCCN3C)nc3cc(-c4c(O)cccc4F)c4ccoc4c23)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[4-(2-fluoro-6-hydroxyphenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is QGWRVKCNYUKDKH-PMACEKPBSA-N. The full InChI is InChI=1S/C31H30F2N6O4/c1-18(32)30(41)39-13-12-38(16-19(39)8-10-34)29-27-24(35-31(36-29)43-17-20-5-4-11-37(20)2)15-22(21-9-14-42-28(21)27)26-23(33)6-3-7-25(26)40/h3,6-7,9,14-15,19-20,40H,1,4-5,8,11-13,16-17H2,2H3/t19-,20-/m0/s1.
What are the key properties of 2-[(2S)-4-[4-(2-fluoro-6-hydroxyphenyl)-7-[[(2S)-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-(2-fluoro-6-hydroxyphenyl)-7-[[(2S)-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 588.62 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[4-(2-fluoro-6-hydroxyphenyl)-7-[[(2S)-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 171582262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).