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

C20H26F2N8 — CID 176723498

IUPAC2-[3-[[(1S)-3,3-difluorocyclopentyl]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(F)(F)C2)C1
InChIInChI=1S/C20H26F2N8/c1-14-8-24-18(27-16-10-26-29(2)11-16)28-17(14)30-12-19(13-30,5-6-23)25-9-15-3-4-20(21,22)7-15/h8,10-11,15,25H,3-5,7,9,12-13H2,1-2H3,(H,24,27,28)/t15-/m0/s1
InChIKeyCYSFEDQZJAEXIN-HNNXBMFYSA-N
MW416.48 g/mol
LogP2.76
Rot. Bonds7

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

2-[3-[[(1S)-3,3-difluorocyclopentyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723498) has the molecular formula C20H26F2N8 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[3-[[(1S)-3,3-difluorocyclopentyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[[(1S)-3,3-difluorocyclopentyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723498
Molecular FormulaC20H26F2N8
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC Name2-[3-[[(1S)-3,3-difluorocyclopentyl]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(F)(F)C2)C1
InChIInChI=1S/C20H26F2N8/c1-14-8-24-18(27-16-10-26-29(2)11-16)28-17(14)30-12-19(13-30,5-6-23)25-9-15-3-4-20(21,22)7-15/h8,10-11,15,25H,3-5,7,9,12-13H2,1-2H3,(H,24,27,28)/t15-/m0/s1
InChIKeyCYSFEDQZJAEXIN-HNNXBMFYSA-N
XLogP2.76
TPSA94.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.76
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
US11214565, Example D-29
CID 140943376
US11214565, Example D-30
CID 140943424
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
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
2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methyl-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
CID 89650296
2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methyl-4-N-[[(3R)-pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine
CID 89650776

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S)-3,3-difluorocyclopentyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[[(1S)-3,3-difluorocyclopentyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723498) is 2-[3-[[(1S)-3,3-difluorocyclopentyl]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-[[(1S)-3,3-difluorocyclopentyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[[(1S)-3,3-difluorocyclopentyl]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(F)(F)C2)C1.
What is the InChIKey of 2-[3-[[(1S)-3,3-difluorocyclopentyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is CYSFEDQZJAEXIN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26F2N8/c1-14-8-24-18(27-16-10-26-29(2)11-16)28-17(14)30-12-19(13-30,5-6-23)25-9-15-3-4-20(21,22)7-15/h8,10-11,15,25H,3-5,7,9,12-13H2,1-2H3,(H,24,27,28)/t15-/m0/s1.
What are the key properties of 2-[3-[[(1S)-3,3-difluorocyclopentyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[[(1S)-3,3-difluorocyclopentyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 416.48 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S)-3,3-difluorocyclopentyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).