3-[(1S)-1-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]benzonitrile

C17H12F2N4 — CID 99812358

IUPAC3-[(1S)-1-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]benzonitrile
SMILESC[C@H](Nc1ncnc2cc(F)c(F)cc12)c1cccc(C#N)c1
InChIInChI=1S/C17H12F2N4/c1-10(12-4-2-3-11(5-12)8-20)23-17-13-6-14(18)15(19)7-16(13)21-9-22-17/h2-7,9-10H,1H3,(H,21,22,23)/t10-/m0/s1
InChIKeySMZSZTRKUFYVFX-JTQLQIEISA-N
MW310.31 g/mol
LogP3.95
Rot. Bonds3

About 3-[(1S)-1-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]benzonitrile

3-[(1S)-1-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]benzonitrile (PubChem CID 99812358) has the molecular formula C17H12F2N4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-[(1S)-1-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]benzonitrile
PubChem CID99812358
Molecular FormulaC17H12F2N4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name3-[(1S)-1-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]benzonitrile
SMILESC[C@H](Nc1ncnc2cc(F)c(F)cc12)c1cccc(C#N)c1
InChIInChI=1S/C17H12F2N4/c1-10(12-4-2-3-11(5-12)8-20)23-17-13-6-14(18)15(19)7-16(13)21-9-22-17/h2-7,9-10H,1H3,(H,21,22,23)/t10-/m0/s1
InChIKeySMZSZTRKUFYVFX-JTQLQIEISA-N
XLogP3.95
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1R)-1-[(6-fluoroquinazolin-4-yl)amino]ethyl]benzonitrile
CID 99812367
3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile
CID 99812363
N-[(2S)-1,1-diphenylpropan-2-yl]-6,7-difluoroquinazolin-4-amine
CID 5496989
6-[1-(3-cyanophenyl)ethylamino]pyridine-3-carbonitrile
CID 133333165
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile
CID 107598019
3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile
CID 43775061
3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile
CID 133333171
3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43787606
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
3-[1-(pyrido[2,3-b]pyrazin-6-ylamino)ethyl]benzonitrile
CID 133333103
7-methoxy-4-N-(1-phenylethyl)quinazoline-4,6-diamine
CID 22269913

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[(1S)-1-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]benzonitrile (CID 99812358) is 3-[(1S)-1-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[(1S)-1-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[(1S)-1-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]benzonitrile is C[C@H](Nc1ncnc2cc(F)c(F)cc12)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1S)-1-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]benzonitrile?
The InChIKey is SMZSZTRKUFYVFX-JTQLQIEISA-N. The full InChI is InChI=1S/C17H12F2N4/c1-10(12-4-2-3-11(5-12)8-20)23-17-13-6-14(18)15(19)7-16(13)21-9-22-17/h2-7,9-10H,1H3,(H,21,22,23)/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]benzonitrile?
3-[(1S)-1-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]benzonitrile has a molecular weight of 310.31 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 99812358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).