2-[4-(2-methyl-5-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile

C16H18N6O2S — CID 72892481

IUPAC2-[4-(2-methyl-5-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1ncc(S(C)(=O)=O)c(N2CCN(c3ncccc3C#N)CC2)n1
InChIInChI=1S/C16H18N6O2S/c1-12-19-11-14(25(2,23)24)16(20-12)22-8-6-21(7-9-22)15-13(10-17)4-3-5-18-15/h3-5,11H,6-9H2,1-2H3
InChIKeyKHQORQWNGWGOEI-UHFFFAOYSA-N
MW358.43 g/mol
LogP0.78
Rot. Bonds3

About 2-[4-(2-methyl-5-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile

2-[4-(2-methyl-5-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 72892481) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[4-(2-methyl-5-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(2-methyl-5-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID72892481
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name2-[4-(2-methyl-5-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1ncc(S(C)(=O)=O)c(N2CCN(c3ncccc3C#N)CC2)n1
InChIInChI=1S/C16H18N6O2S/c1-12-19-11-14(25(2,23)24)16(20-12)22-8-6-21(7-9-22)15-13(10-17)4-3-5-18-15/h3-5,11H,6-9H2,1-2H3
InChIKeyKHQORQWNGWGOEI-UHFFFAOYSA-N
XLogP0.78
TPSA103.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78845359
2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 71873772
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile
CID 26440336
2-thiomorpholin-4-ylpyridine-3-carbonitrile
CID 28787469
4-(3-cyano-2-pyridinyl)-N-(6-methyl-2-pyridinyl)piperazine-1-sulfonamide
CID 69452736
2-[4-[(5-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile
CID 135087837
2-methyl-2-[4-(3-methylsulfonyl-2-pyridinyl)piperazin-1-yl]propanenitrile
CID 114598422
2-(4,4-dimethylazepan-1-yl)pyridine-3-carbonitrile
CID 65281203
2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110397273
2-(2-oxoazetidin-1-yl)pyridine-3-carbonitrile
CID 59332863
2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 139028630
2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78852290

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-5-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(2-methyl-5-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile (CID 72892481) is 2-[4-(2-methyl-5-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(2-methyl-5-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(2-methyl-5-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile is Cc1ncc(S(C)(=O)=O)c(N2CCN(c3ncccc3C#N)CC2)n1.
What is the InChIKey of 2-[4-(2-methyl-5-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is KHQORQWNGWGOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-12-19-11-14(25(2,23)24)16(20-12)22-8-6-21(7-9-22)15-13(10-17)4-3-5-18-15/h3-5,11H,6-9H2,1-2H3.
What are the key properties of 2-[4-(2-methyl-5-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-(2-methyl-5-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 358.43 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-5-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 72892481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).