4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-4-yl)amino]pyrimidine-5-carbonitrile

C17H21F3N8 — CID 123152139

IUPAC4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-4-yl)amino]pyrimidine-5-carbonitrile
SMILESCNc1nc(N(c2cn[nH]c2)C2CCN(CC(F)(F)F)CC2C)ncc1C#N
InChIInChI=1S/C17H21F3N8/c1-11-9-27(10-17(18,19)20)4-3-14(11)28(13-7-24-25-8-13)16-23-6-12(5-21)15(22-2)26-16/h6-8,11,14H,3-4,9-10H2,1-2H3,(H,24,25)(H,22,23,26)
InChIKeyPBIOVRJCFXHIOH-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.52
Rot. Bonds5

About 4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-4-yl)amino]pyrimidine-5-carbonitrile

4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-4-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 123152139) has the molecular formula C17H21F3N8 and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-4-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-4-yl)amino]pyrimidine-5-carbonitrile
PubChem CID123152139
Molecular FormulaC17H21F3N8
Molecular Weight394.41 g/mol
Exact Mass394.18
IUPAC Name4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-4-yl)amino]pyrimidine-5-carbonitrile
SMILESCNc1nc(N(c2cn[nH]c2)C2CCN(CC(F)(F)F)CC2C)ncc1C#N
InChIInChI=1S/C17H21F3N8/c1-11-9-27(10-17(18,19)20)4-3-14(11)28(13-7-24-25-8-13)16-23-6-12(5-21)15(22-2)26-16/h6-8,11,14H,3-4,9-10H2,1-2H3,(H,24,25)(H,22,23,26)
InChIKeyPBIOVRJCFXHIOH-UHFFFAOYSA-N
XLogP2.52
TPSA96.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-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

Related Compounds

2-N-[2-(4,4-difluoropiperidin-3-yl)-3-methyl-1H-pyrazol-2-ium-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 155760170
2-[3-(2,2-Difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 175664508
4-(Methylamino)-2-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidine-5-carbonitrile
CID 69092955
4-(Methylamino)-2-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidine-5-carbonitrile
CID 69093744
3-[(2S,4S)-4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
CID 71612054
3-[4-Fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
CID 78132934
3-[(3R)-3-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
CID 89651059
3-[3-[[[2-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
CID 89651061
2-[(2S,4S)-4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]acetonitrile
CID 89651202
3-[(2S,4S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile
CID 89651439
3-[(3S)-3-[[amino-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
CID 89659521
3-[(2R)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
CID 117773070

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-4-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-4-yl)amino]pyrimidine-5-carbonitrile (CID 123152139) is 4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-4-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-4-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-4-yl)amino]pyrimidine-5-carbonitrile is CNc1nc(N(c2cn[nH]c2)C2CCN(CC(F)(F)F)CC2C)ncc1C#N.
What is the InChIKey of 4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-4-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is PBIOVRJCFXHIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N8/c1-11-9-27(10-17(18,19)20)4-3-14(11)28(13-7-24-25-8-13)16-23-6-12(5-21)15(22-2)26-16/h6-8,11,14H,3-4,9-10H2,1-2H3,(H,24,25)(H,22,23,26).
What are the key properties of 4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-4-yl)amino]pyrimidine-5-carbonitrile?
4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-4-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 394.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-4-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 123152139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).