2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile

C29H33FN6OS — CID 142349029

IUPAC2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
SMILESCc1cc(C)c(S(=O)N2CCN(c3ccc(F)cn3)CC2)cc1CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C29H33FN6OS/c1-22-17-23(2)28(38(37)36-15-13-35(14-16-36)29-8-7-26(30)20-32-29)18-25(22)21-33-9-11-34(12-10-33)27-6-4-3-5-24(27)19-31/h3-8,17-18,20H,9-16,21H2,1-2H3
InChIKeyBLWXXAJFAJFRBJ-UHFFFAOYSA-N
MW532.69 g/mol
LogP3.88
Rot. Bonds6

About 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile

2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 142349029) has the molecular formula C29H33FN6OS and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
PubChem CID142349029
Molecular FormulaC29H33FN6OS
Molecular Weight532.69 g/mol
Exact Mass532.24
IUPAC Name2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
SMILESCc1cc(C)c(S(=O)N2CCN(c3ccc(F)cn3)CC2)cc1CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C29H33FN6OS/c1-22-17-23(2)28(38(37)36-15-13-35(14-16-36)29-8-7-26(30)20-32-29)18-25(22)21-33-9-11-34(12-10-33)27-6-4-3-5-24(27)19-31/h3-8,17-18,20H,9-16,21H2,1-2H3
InChIKeyBLWXXAJFAJFRBJ-UHFFFAOYSA-N
XLogP3.88
TPSA66.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile with MolForge

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Related Compounds

2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfanyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134513968
2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane
CID 142349195
2-[4-[[4-chloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carboximidoyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349166
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134499885
2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile
CID 134499976
2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 134498871
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 118795744
2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 134513705
2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349122
5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid
CID 134498915
(3E)-3-[4-[[5-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]-2-methylidenehexa-3,5-dienenitrile
CID 142349280

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile (CID 142349029) is 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile is Cc1cc(C)c(S(=O)N2CCN(c3ccc(F)cn3)CC2)cc1CN1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is BLWXXAJFAJFRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6OS/c1-22-17-23(2)28(38(37)36-15-13-35(14-16-36)29-8-7-26(30)20-32-29)18-25(22)21-33-9-11-34(12-10-33)27-6-4-3-5-24(27)19-31/h3-8,17-18,20H,9-16,21H2,1-2H3.
What are the key properties of 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile?
2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 532.69 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfinyl-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 142349029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).