2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile

C27H23F2N5 — CID 175425577

IUPAC2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile
SMILESCc1cccc(F)c1-c1ccc2nc(NCC3CCNC3)nc(-c3ccc(C#N)c(F)c3)c2c1
InChIInChI=1S/C27H23F2N5/c1-16-3-2-4-22(28)25(16)18-7-8-24-21(11-18)26(19-5-6-20(13-30)23(29)12-19)34-27(33-24)32-15-17-9-10-31-14-17/h2-8,11-12,17,31H,9-10,14-15H2,1H3,(H,32,33,34)
InChIKeyZXNWYGXEYVGUGO-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.44
Rot. Bonds5

About 2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile

2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile (PubChem CID 175425577) has the molecular formula C27H23F2N5 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile
PubChem CID175425577
Molecular FormulaC27H23F2N5
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile
SMILESCc1cccc(F)c1-c1ccc2nc(NCC3CCNC3)nc(-c3ccc(C#N)c(F)c3)c2c1
InChIInChI=1S/C27H23F2N5/c1-16-3-2-4-22(28)25(16)18-7-8-24-21(11-18)26(19-5-6-20(13-30)23(29)12-19)34-27(33-24)32-15-17-9-10-31-14-17/h2-8,11-12,17,31H,9-10,14-15H2,1H3,(H,32,33,34)
InChIKeyZXNWYGXEYVGUGO-UHFFFAOYSA-N
XLogP5.44
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile (CID 175425577) is 2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile is Cc1cccc(F)c1-c1ccc2nc(NCC3CCNC3)nc(-c3ccc(C#N)c(F)c3)c2c1.
What is the InChIKey of 2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile?
The InChIKey is ZXNWYGXEYVGUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5/c1-16-3-2-4-22(28)25(16)18-7-8-24-21(11-18)26(19-5-6-20(13-30)23(29)12-19)34-27(33-24)32-15-17-9-10-31-14-17/h2-8,11-12,17,31H,9-10,14-15H2,1H3,(H,32,33,34).
What are the key properties of 2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile?
2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile has a molecular weight of 455.51 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile is sourced from PubChem (CID 175425577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).