4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine

C44H35ClF2N12O4S2 — CID 157060285

IUPAC4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine
SMILESCS(=O)(=O)c1ccccc1-c1cc2cccc(F)c2nc1CN.CS(=O)(=O)c1ccccc1-c1cc2cccc(F)c2nc1CNc1ncnc(N)c1C#N.N#Cc1c(N)ncnc1Cl
InChIInChI=1S/C22H17FN6O2S.C17H15FN2O2S.C5H3ClN4/c1-32(30,31)19-8-3-2-6-14(19)15-9-13-5-4-7-17(23)20(13)29-18(15)11-26-22-16(10-24)21(25)27-12-28-22;1-23(21,22)16-8-3-2-6-12(16)13-9-11-5-4-7-14(18)17(11)20-15(13)10-19;6-4-3(1-7)5(8)10-2-9-4/h2-9,12H,11H2,1H3,(H3,25,26,27,28);2-9H,10,19H2,1H3;2H,(H2,8,9,10)
InChIKeyABGGQWKBTVKYBL-UHFFFAOYSA-N
MW933.43 g/mol
LogP6.79
Rot. Bonds8

About 4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine

4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine (PubChem CID 157060285) has the molecular formula C44H35ClF2N12O4S2 and a molecular weight of 933.43 g/mol. Its IUPAC name is 4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine.

Molecular Properties

Compound Name4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine
PubChem CID157060285
Molecular FormulaC44H35ClF2N12O4S2
Molecular Weight933.43 g/mol
Exact Mass932.20
IUPAC Name4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine
SMILESCS(=O)(=O)c1ccccc1-c1cc2cccc(F)c2nc1CN.CS(=O)(=O)c1ccccc1-c1cc2cccc(F)c2nc1CNc1ncnc(N)c1C#N.N#Cc1c(N)ncnc1Cl
InChIInChI=1S/C22H17FN6O2S.C17H15FN2O2S.C5H3ClN4/c1-32(30,31)19-8-3-2-6-14(19)15-9-13-5-4-7-17(23)20(13)29-18(15)11-26-22-16(10-24)21(25)27-12-28-22;1-23(21,22)16-8-3-2-6-12(16)13-9-11-5-4-7-14(18)17(11)20-15(13)10-19;6-4-3(1-7)5(8)10-2-9-4/h2-9,12H,11H2,1H3,(H3,25,26,27,28);2-9H,10,19H2,1H3;2H,(H2,8,9,10)
InChIKeyABGGQWKBTVKYBL-UHFFFAOYSA-N
XLogP6.79
TPSA283.29 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.43
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine with MolForge

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Related Compounds

4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;2-(2-methylsulfinylphenyl)acetonitrile
CID 67511067
[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine
CID 59634635
[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methyl methanesulfonate
CID 59634624
4-amino-6-[[5-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]-methylamino]pyrimidine-5-carbonitrile
CID 67510643
2-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol
CID 158694305
4-amino-6-[[(1R)-1-[7-fluoro-2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[1-[7-fluoro-2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 158313334
2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide
CID 67124412
4-amino-6-[(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile
CID 122542368
2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-ethylquinoline-3-carboxamide
CID 67124362
4-amino-6-[[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 121245143
2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide
CID 67124466
8-fluoro-2-(2-methylsulfonylphenyl)-3-propan-2-ylquinoline
CID 130419024

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine?
The IUPAC name of 4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine (CID 157060285) is 4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine.
What is the SMILES notation for 4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine?
The canonical SMILES for 4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine is CS(=O)(=O)c1ccccc1-c1cc2cccc(F)c2nc1CN.CS(=O)(=O)c1ccccc1-c1cc2cccc(F)c2nc1CNc1ncnc(N)c1C#N.N#Cc1c(N)ncnc1Cl.
What is the InChIKey of 4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine?
The InChIKey is ABGGQWKBTVKYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2S.C17H15FN2O2S.C5H3ClN4/c1-32(30,31)19-8-3-2-6-14(19)15-9-13-5-4-7-17(23)20(13)29-18(15)11-26-22-16(10-24)21(25)27-12-28-22;1-23(21,22)16-8-3-2-6-12(16)13-9-11-5-4-7-14(18)17(11)20-15(13)10-19;6-4-3(1-7)5(8)10-2-9-4/h2-9,12H,11H2,1H3,(H3,25,26,27,28);2-9H,10,19H2,1H3;2H,(H2,8,9,10).
What are the key properties of 4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine?
4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine has a molecular weight of 933.43 g/mol, XLogP of 6.79, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine is sourced from PubChem (CID 157060285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).