2-[3-[[(1R,3R)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C21H29FN8 — CID 176723637

IUPAC2-[3-[[(1R,3R)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(NC[C@@H]2CCC[C@@H](F)C2)C1
InChIInChI=1S/C21H29FN8/c1-15-9-24-20(27-18-11-26-29(2)12-18)28-19(15)30-13-21(14-30,6-7-23)25-10-16-4-3-5-17(22)8-16/h9,11-12,16-17,25H,3-6,8,10,13-14H2,1-2H3,(H,24,27,28)/t16-,17-/m1/s1
InChIKeyWWTRCBMTCFRFGW-IAGOWNOFSA-N
MW412.52 g/mol
LogP2.85
Rot. Bonds7

About 2-[3-[[(1R,3R)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[[(1R,3R)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723637) has the molecular formula C21H29FN8 and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[3-[[(1R,3R)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[[(1R,3R)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723637
Molecular FormulaC21H29FN8
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Name2-[3-[[(1R,3R)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(NC[C@@H]2CCC[C@@H](F)C2)C1
InChIInChI=1S/C21H29FN8/c1-15-9-24-20(27-18-11-26-29(2)12-18)28-19(15)30-13-21(14-30,6-7-23)25-10-16-4-3-5-17(22)8-16/h9,11-12,16-17,25H,3-6,8,10,13-14H2,1-2H3,(H,24,27,28)/t16-,17-/m1/s1
InChIKeyWWTRCBMTCFRFGW-IAGOWNOFSA-N
XLogP2.85
TPSA94.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

CID 49850390
CID 49850390
2-[1-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 166462615
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-(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-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 49850391
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R,3R)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[[(1R,3R)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723637) is 2-[3-[[(1R,3R)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[[(1R,3R)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[[(1R,3R)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(NC[C@@H]2CCC[C@@H](F)C2)C1.
What is the InChIKey of 2-[3-[[(1R,3R)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is WWTRCBMTCFRFGW-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H29FN8/c1-15-9-24-20(27-18-11-26-29(2)12-18)28-19(15)30-13-21(14-30,6-7-23)25-10-16-4-3-5-17(22)8-16/h9,11-12,16-17,25H,3-6,8,10,13-14H2,1-2H3,(H,24,27,28)/t16-,17-/m1/s1.
What are the key properties of 2-[3-[[(1R,3R)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[[(1R,3R)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 412.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1R,3R)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).