4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile

C21H15ClFN7 — CID 66558681

IUPAC4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIInChI=1S/C21H15ClFN7/c1-11(29-21-16(9-24)20(25)26-10-27-21)15-8-17(22)14-5-6-28-30-19(14)18(15)12-3-2-4-13(23)7-12/h2-8,10-11H,1H3,(H3,25,26,27,29)/t11-/m0/s1
InChIKeyQWFVYNRPRHSZRP-NSHDSACASA-N
MW419.85 g/mol
LogP4.51
Rot. Bonds4

About 4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 66558681) has the molecular formula C21H15ClFN7 and a molecular weight of 419.85 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID66558681
Molecular FormulaC21H15ClFN7
Molecular Weight419.85 g/mol
Exact Mass419.11
IUPAC Name4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIInChI=1S/C21H15ClFN7/c1-11(29-21-16(9-24)20(25)26-10-27-21)15-8-17(22)14-5-6-28-30-19(14)18(15)12-3-2-4-13(23)7-12/h2-8,10-11H,1H3,(H3,25,26,27,29)/t11-/m0/s1
InChIKeyQWFVYNRPRHSZRP-NSHDSACASA-N
XLogP4.51
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethanamine
CID 58368472
4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118627726
4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 68910830
6-N-[1-[5-fluoro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purine-2,6-diamine
CID 58368520
4-amino-6-[[(1R)-1-(6-fluoro-4-phenylcinnolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 68907323
4-amino-6-[1-(6-fluoro-4-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 67511449
[amino-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]methyl] 2,2,2-trifluoroacetate
CID 67247903
4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine
CID 68910874
4-amino-6-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262480
4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 67511387
4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[1-[2-(3,5-difluorophenyl)-1,5-naphthyridin-3-yl]ethylamino]pyrimidine-5-carbonitrile;1-[2-(3,5-difluorophenyl)-1,5-naphthyridin-3-yl]ethanamine
CID 162189577
4-amino-6-[[(1S)-1-[3-chloro-5-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 170069265

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 66558681) is 4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is QWFVYNRPRHSZRP-NSHDSACASA-N. The full InChI is InChI=1S/C21H15ClFN7/c1-11(29-21-16(9-24)20(25)26-10-27-21)15-8-17(22)14-5-6-28-30-19(14)18(15)12-3-2-4-13(23)7-12/h2-8,10-11H,1H3,(H3,25,26,27,29)/t11-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 419.85 g/mol, XLogP of 4.51, 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-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 66558681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).