4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile

C25H29N11O2S — CID 166178083

IUPAC4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
SMILESCNCc1ccc(-n2cc(-c3nc(NC4CCN(S(=O)(=O)c5cnn(C)c5)CC4)ncc3C#N)cn2)c(C)n1
InChIInChI=1S/C25H29N11O2S/c1-17-23(5-4-21(31-17)13-27-2)36-15-19(12-30-36)24-18(10-26)11-28-25(33-24)32-20-6-8-35(9-7-20)39(37,38)22-14-29-34(3)16-22/h4-5,11-12,14-16,20,27H,6-9,13H2,1-3H3,(H,28,32,33)
InChIKeyWWLLPOQAGMFJQX-UHFFFAOYSA-N
MW547.65 g/mol
LogP1.62
Rot. Bonds8

About 4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile

4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 166178083) has the molecular formula C25H29N11O2S and a molecular weight of 547.65 g/mol. Its IUPAC name is 4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
PubChem CID166178083
Molecular FormulaC25H29N11O2S
Molecular Weight547.65 g/mol
Exact Mass547.22
IUPAC Name4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
SMILESCNCc1ccc(-n2cc(-c3nc(NC4CCN(S(=O)(=O)c5cnn(C)c5)CC4)ncc3C#N)cn2)c(C)n1
InChIInChI=1S/C25H29N11O2S/c1-17-23(5-4-21(31-17)13-27-2)36-15-19(12-30-36)24-18(10-26)11-28-25(33-24)32-20-6-8-35(9-7-20)39(37,38)22-14-29-34(3)16-22/h4-5,11-12,14-16,20,27H,6-9,13H2,1-3H3,(H,28,32,33)
InChIKeyWWLLPOQAGMFJQX-UHFFFAOYSA-N
XLogP1.62
TPSA159.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile (CID 166178083) is 4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile is CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(=O)(=O)c5cnn(C)c5)CC4)ncc3C#N)cn2)c(C)n1.
What is the InChIKey of 4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is WWLLPOQAGMFJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N11O2S/c1-17-23(5-4-21(31-17)13-27-2)36-15-19(12-30-36)24-18(10-26)11-28-25(33-24)32-20-6-8-35(9-7-20)39(37,38)22-14-29-34(3)16-22/h4-5,11-12,14-16,20,27H,6-9,13H2,1-3H3,(H,28,32,33).
What are the key properties of 4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 547.65 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 166178083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).