4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile

C111H87F6N31O4S2 — CID 157483239

IUPAC4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1cccc(F)c1.C[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1ccccc1.C[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1ccccc1S(C)(=O)=O.C[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1ccccn1.C[C@H](Nc1ncnc(N)c1C#N)c1cc2cccc(F)c2nc1-c1ccccc1S(C)(=O)=O
InChIInChI=1S/2C23H19FN6O2S.C22H16F2N6.C22H17FN6.C21H16FN7/c1-13(29-23-17(11-25)22(26)27-12-28-23)16-10-14-6-5-8-18(24)20(14)30-21(16)15-7-3-4-9-19(15)33(2,31)32;1-13(29-23-18(11-25)22(26)27-12-28-23)17-9-14-7-8-15(24)10-19(14)30-21(17)16-5-3-4-6-20(16)33(2,31)32;1-12(29-22-18(10-25)21(26)27-11-28-22)17-8-13-5-6-16(24)9-19(13)30-20(17)14-3-2-4-15(23)7-14;1-13(28-22-18(11-24)21(25)26-12-27-22)17-9-15-7-8-16(23)10-19(15)29-20(17)14-5-3-2-4-6-14;1-12(28-21-16(10-23)20(24)26-11-27-21)15-8-13-5-6-14(22)9-18(13)29-19(15)17-4-2-3-7-25-17/h2*3-10,12-13H,1-2H3,(H3,26,27,28,29);2-9,11-12H,1H3,(H3,26,27,28,29);2-10,12-13H,1H3,(H3,25,26,27,28);2-9,11-12H,1H3,(H3,24,26,27,28)/t2*13-;12-;13-;12-/m00000/s1
InChIKeyBWKCDNIDPNJNGG-CIJSUFPCSA-N
MW2097.25 g/mol
LogP20.63
Rot. Bonds22

About 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 157483239) has the molecular formula C111H87F6N31O4S2 and a molecular weight of 2097.25 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID157483239
Molecular FormulaC111H87F6N31O4S2
Molecular Weight2097.25 g/mol
Exact Mass2095.69
IUPAC Name4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1cccc(F)c1.C[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1ccccc1.C[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1ccccc1S(C)(=O)=O.C[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1ccccn1.C[C@H](Nc1ncnc(N)c1C#N)c1cc2cccc(F)c2nc1-c1ccccc1S(C)(=O)=O
InChIInChI=1S/2C23H19FN6O2S.C22H16F2N6.C22H17FN6.C21H16FN7/c1-13(29-23-17(11-25)22(26)27-12-28-23)16-10-14-6-5-8-18(24)20(14)30-21(16)15-7-3-4-9-19(15)33(2,31)32;1-13(29-23-18(11-25)22(26)27-12-28-23)17-9-14-7-8-15(24)10-19(14)30-21(17)16-5-3-4-6-20(16)33(2,31)32;1-12(29-22-18(10-25)21(26)27-11-28-22)17-8-13-5-6-16(24)9-19(13)30-20(17)14-3-2-4-15(23)7-14;1-13(28-22-18(11-24)21(25)26-12-27-22)17-9-15-7-8-16(23)10-19(15)29-20(17)14-5-3-2-4-6-14;1-12(28-21-16(10-23)20(24)26-11-27-21)15-8-13-5-6-14(22)9-18(13)29-19(15)17-4-2-3-7-25-17/h2*3-10,12-13H,1-2H3,(H3,26,27,28,29);2-9,11-12H,1H3,(H3,26,27,28,29);2-10,12-13H,1H3,(H3,25,26,27,28);2-9,11-12H,1H3,(H3,24,26,27,28)/t2*13-;12-;13-;12-/m00000/s1
InChIKeyBWKCDNIDPNJNGG-CIJSUFPCSA-N
XLogP20.63
TPSA583.72 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds22
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002097.25
LogP ≤ 520.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Analyze 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-amino-6-[[(1S)-1-[6-fluoro-4-(2-methylsulfonylethylamino)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 49872925
4-amino-6-[[(1S)-1-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 49872927
2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 130419017
2,4-Diamino-6-[1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 142747446
2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 130419018
2,4-Diamino-6-[1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 142747448
4-Amino-6-[1-[6-fluoro-4-(2-methylsulfonylethylamino)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 49831131
4-Amino-6-(1-(6-fluoro-4-(methylsulfonyl)-3-phenylquinolin-2-yl)ethylamino)pyrimidine-5-carbonitrile
CID 49872049
4-Amino-6-((8-fluoro-3-(2-(methylsulfonyl)phenyl)quinolin-2-yl)methylamino)-pyrimidine-5-carbonitrile
CID 49872141
4-Amino-6-[[5-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile
CID 49872146
4-Amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 49872647
4-amino-6-[[(1R)-1-(5-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 49873058

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 157483239) is 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1cccc(F)c1.C[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1ccccc1.C[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1ccccc1S(C)(=O)=O.C[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1ccccn1.C[C@H](Nc1ncnc(N)c1C#N)c1cc2cccc(F)c2nc1-c1ccccc1S(C)(=O)=O.
What is the InChIKey of 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is BWKCDNIDPNJNGG-CIJSUFPCSA-N. The full InChI is InChI=1S/2C23H19FN6O2S.C22H16F2N6.C22H17FN6.C21H16FN7/c1-13(29-23-17(11-25)22(26)27-12-28-23)16-10-14-6-5-8-18(24)20(14)30-21(16)15-7-3-4-9-19(15)33(2,31)32;1-13(29-23-18(11-25)22(26)27-12-28-23)17-9-14-7-8-15(24)10-19(14)30-21(17)16-5-3-4-6-20(16)33(2,31)32;1-12(29-22-18(10-25)21(26)27-11-28-22)17-8-13-5-6-16(24)9-19(13)30-20(17)14-3-2-4-15(23)7-14;1-13(28-22-18(11-24)21(25)26-12-27-22)17-9-15-7-8-16(23)10-19(15)29-20(17)14-5-3-2-4-6-14;1-12(28-21-16(10-23)20(24)26-11-27-21)15-8-13-5-6-14(22)9-18(13)29-19(15)17-4-2-3-7-25-17/h2*3-10,12-13H,1-2H3,(H3,26,27,28,29);2-9,11-12H,1H3,(H3,26,27,28,29);2-10,12-13H,1H3,(H3,25,26,27,28);2-9,11-12H,1H3,(H3,24,26,27,28)/t2*13-;12-;13-;12-/m00000/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 2097.25 g/mol, XLogP of 20.63, 22 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 157483239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).