2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C19H25FN8 — CID 176723459

IUPAC2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCC(F)CC2)C1
InChIInChI=1S/C19H25FN8/c1-14-9-22-18(24-16-10-23-26(2)11-16)25-17(14)27-12-19(13-27,5-6-21)28-7-3-15(20)4-8-28/h9-11,15H,3-5,7-8,12-13H2,1-2H3,(H,22,24,25)
InChIKeyUYIUXDXRELANFW-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.17
Rot. Bonds5

About 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723459) has the molecular formula C19H25FN8 and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723459
Molecular FormulaC19H25FN8
Molecular Weight384.46 g/mol
Exact Mass384.22
IUPAC Name2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCC(F)CC2)C1
InChIInChI=1S/C19H25FN8/c1-14-9-22-18(24-16-10-23-26(2)11-16)25-17(14)27-12-19(13-27,5-6-21)28-7-3-15(20)4-8-28/h9-11,15H,3-5,7-8,12-13H2,1-2H3,(H,22,24,25)
InChIKeyUYIUXDXRELANFW-UHFFFAOYSA-N
XLogP2.17
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 166462615
Cis and trans 3-[(1R,5S)-
CID 118878163
3-[3-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]propanenitrile
CID 172447464
2-[3-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]acetonitrile
CID 172449031
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-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 175664509
5-fluoro-N-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-amine
CID 121560827
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-[(2R)-2-[[[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
CID 89649326

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723459) is 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCC(F)CC2)C1.
What is the InChIKey of 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is UYIUXDXRELANFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN8/c1-14-9-22-18(24-16-10-23-26(2)11-16)25-17(14)27-12-19(13-27,5-6-21)28-7-3-15(20)4-8-28/h9-11,15H,3-5,7-8,12-13H2,1-2H3,(H,22,24,25).
What are the key properties of 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 384.46 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).