2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C19H22F2N8 — CID 176723522

IUPAC2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CC3(C2)CC3(F)F)C1
InChIInChI=1S/C19H22F2N8/c1-13-5-23-16(25-14-6-24-27(2)7-14)26-15(13)28-11-18(12-28,3-4-22)29-9-17(10-29)8-19(17,20)21/h5-7H,3,8-12H2,1-2H3,(H,23,25,26)
InChIKeyGCVKASZADGZFRD-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.08
Rot. Bonds5

About 2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723522) has the molecular formula C19H22F2N8 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723522
Molecular FormulaC19H22F2N8
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CC3(C2)CC3(F)F)C1
InChIInChI=1S/C19H22F2N8/c1-13-5-23-16(25-14-6-24-27(2)7-14)26-15(13)28-11-18(12-28,3-4-22)29-9-17(10-29)8-19(17,20)21/h5-7H,3,8-12H2,1-2H3,(H,23,25,26)
InChIKeyGCVKASZADGZFRD-UHFFFAOYSA-N
XLogP2.08
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.08
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
US11214565, Example D-155
CID 140943378
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
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
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
3-[2-[[[2-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
CID 117774005

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723522) is 2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-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-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-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)(N2CC3(C2)CC3(F)F)C1.
What is the InChIKey of 2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is GCVKASZADGZFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N8/c1-13-5-23-16(25-14-6-24-27(2)7-14)26-15(13)28-11-18(12-28,3-4-22)29-9-17(10-29)8-19(17,20)21/h5-7H,3,8-12H2,1-2H3,(H,23,25,26).
What are the key properties of 2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 400.44 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).