6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile

C27H27FN6O3S — CID 177371645

IUPAC6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)c(C#N)cc1F
InChIInChI=1S/C27H27FN6O3S/c1-18-12-21(15-29)13-19(2)25(18)37-27-24(28)14-22(16-30)26(32-27)31-23-6-4-20(5-7-23)17-33-8-10-34(11-9-33)38(3,35)36/h4-7,12-14H,8-11,17H2,1-3H3,(H,31,32)
InChIKeyYOEBJQFRMNROGH-UHFFFAOYSA-N
MW534.62 g/mol
LogP4.19
Rot. Bonds7

About 6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile

6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile (PubChem CID 177371645) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is 6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile
PubChem CID177371645
Molecular FormulaC27H27FN6O3S
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Name6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)c(C#N)cc1F
InChIInChI=1S/C27H27FN6O3S/c1-18-12-21(15-29)13-19(2)25(18)37-27-24(28)14-22(16-30)26(32-27)31-23-6-4-20(5-7-23)17-33-8-10-34(11-9-33)38(3,35)36/h4-7,12-14H,8-11,17H2,1-3H3,(H,31,32)
InChIKeyYOEBJQFRMNROGH-UHFFFAOYSA-N
XLogP4.19
TPSA122.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699365
4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 134157828
4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24962057
4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699347
N-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-6-methylpyridin-3-amine
CID 156534475
4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 67339924
4-[(4-cyanophenyl)methyl]piperazine-1-sulfonamide
CID 47147013
(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide
CID 164620691
4-[5-(furan-3-yl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 164610232
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile
CID 122519334
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile
CID 122520944

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile?
The IUPAC name of 6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile (CID 177371645) is 6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)c(C#N)cc1F.
What is the InChIKey of 6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile?
The InChIKey is YOEBJQFRMNROGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c1-18-12-21(15-29)13-19(2)25(18)37-27-24(28)14-22(16-30)26(32-27)31-23-6-4-20(5-7-23)17-33-8-10-34(11-9-33)38(3,35)36/h4-7,12-14H,8-11,17H2,1-3H3,(H,31,32).
What are the key properties of 6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile?
6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile has a molecular weight of 534.62 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile is sourced from PubChem (CID 177371645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).