2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile

C23H28F2N8 — CID 176723744

IUPAC2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C3CC3)c2)nc1N1CC(CC#N)(N2CCC3(CC2)CC3(F)F)C1
InChIInChI=1S/C23H28F2N8/c1-16-10-27-20(29-17-11-28-33(12-17)18-2-3-18)30-19(16)31-14-22(15-31,4-7-26)32-8-5-21(6-9-32)13-23(21,24)25/h10-12,18H,2-6,8-9,13-15H2,1H3,(H,27,29,30)
InChIKeyLIXOCWXAITXOMO-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.65
Rot. Bonds6

About 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile

2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile (PubChem CID 176723744) has the molecular formula C23H28F2N8 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile
PubChem CID176723744
Molecular FormulaC23H28F2N8
Molecular Weight454.53 g/mol
Exact Mass454.24
IUPAC Name2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C3CC3)c2)nc1N1CC(CC#N)(N2CCC3(CC2)CC3(F)F)C1
InChIInChI=1S/C23H28F2N8/c1-16-10-27-20(29-17-11-28-33(12-17)18-2-3-18)30-19(16)31-14-22(15-31,4-7-26)32-8-5-21(6-9-32)13-23(21,24)25/h10-12,18H,2-6,8-9,13-15H2,1H3,(H,27,29,30)
InChIKeyLIXOCWXAITXOMO-UHFFFAOYSA-N
XLogP3.65
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile with MolForge

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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
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-[(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-[(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
4-(methylamino)-2-[[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(1H-pyrazol-4-yl)amino]pyrimidine-5-carbonitrile
CID 123152139
2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine
CID 123352845
3-[2-[[[2-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile
CID 123369658
2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2R)-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine
CID 123513596

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile (CID 176723744) is 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile is Cc1cnc(Nc2cnn(C3CC3)c2)nc1N1CC(CC#N)(N2CCC3(CC2)CC3(F)F)C1.
What is the InChIKey of 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile?
The InChIKey is LIXOCWXAITXOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N8/c1-16-10-27-20(29-17-11-28-33(12-17)18-2-3-18)30-19(16)31-14-22(15-31,4-7-26)32-8-5-21(6-9-32)13-23(21,24)25/h10-12,18H,2-6,8-9,13-15H2,1H3,(H,27,29,30).
What are the key properties of 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile?
2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile has a molecular weight of 454.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).