4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C23H16FN7 — CID 68910830

IUPAC4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cnc2ccc(F)cc2c1-c1cccc(C#N)c1
InChIInChI=1S/C23H16FN7/c1-13(31-23-18(10-26)22(27)29-12-30-23)19-11-28-20-6-5-16(24)8-17(20)21(19)15-4-2-3-14(7-15)9-25/h2-8,11-13H,1H3,(H3,27,29,30,31)/t13-/m0/s1
InChIKeyMLDWOUSHFHZNCZ-ZDUSSCGKSA-N
MW409.43 g/mol
LogP4.33
Rot. Bonds4

About 4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 68910830) has the molecular formula C23H16FN7 and a molecular weight of 409.43 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID68910830
Molecular FormulaC23H16FN7
Molecular Weight409.43 g/mol
Exact Mass409.15
IUPAC Name4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cnc2ccc(F)cc2c1-c1cccc(C#N)c1
InChIInChI=1S/C23H16FN7/c1-13(31-23-18(10-26)22(27)29-12-30-23)19-11-28-20-6-5-16(24)8-17(20)21(19)15-4-2-3-14(7-15)9-25/h2-8,11-13H,1H3,(H3,27,29,30,31)/t13-/m0/s1
InChIKeyMLDWOUSHFHZNCZ-ZDUSSCGKSA-N
XLogP4.33
TPSA124.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-amino-6-[1-(6-fluoro-4-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 67511449
4-amino-6-[[(1R)-1-(6-fluoro-4-phenylcinnolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 68907323
4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine
CID 68911484
3-[(1R)-1-[(6-fluoroquinazolin-4-yl)amino]ethyl]benzonitrile
CID 99812367
4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 89007559
N-[1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 67511145
4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118627726
4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 66558681
4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 67511069
4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118893390
N-[(1R)-1-(6-fluoro-4-phenylquinolin-3-yl)ethyl]-7H-purin-6-amine;N-[(1S)-1-(6-fluoro-4-phenylquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 158562573
4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine
CID 68910874

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 68910830) is 4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1cnc2ccc(F)cc2c1-c1cccc(C#N)c1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is MLDWOUSHFHZNCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H16FN7/c1-13(31-23-18(10-26)22(27)29-12-30-23)19-11-28-20-6-5-16(24)8-17(20)21(19)15-4-2-3-14(7-15)9-25/h2-8,11-13H,1H3,(H3,27,29,30,31)/t13-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 409.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 68910830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).