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

C22H34N10 — CID 176723572

IUPAC2-[3-[4-[2-(dimethylamino)ethyl]piperazin-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)(N2CCN(CCN(C)C)CC2)C1
InChIInChI=1S/C22H34N10/c1-18-13-24-21(26-19-14-25-29(4)15-19)27-20(18)31-16-22(17-31,5-6-23)32-11-9-30(10-12-32)8-7-28(2)3/h13-15H,5,7-12,16-17H2,1-4H3,(H,24,26,27)
InChIKeyFPBJXJJKFJEJQW-UHFFFAOYSA-N
MW438.58 g/mol
LogP0.91
Rot. Bonds8

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

2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723572) has the molecular formula C22H34N10 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723572
Molecular FormulaC22H34N10
Molecular Weight438.58 g/mol
Exact Mass438.30
IUPAC Name2-[3-[4-[2-(dimethylamino)ethyl]piperazin-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)(N2CCN(CCN(C)C)CC2)C1
InChIInChI=1S/C22H34N10/c1-18-13-24-21(26-19-14-25-29(4)15-19)27-20(18)31-16-22(17-31,5-6-23)32-11-9-30(10-12-32)8-7-28(2)3/h13-15H,5,7-12,16-17H2,1-4H3,(H,24,26,27)
InChIKeyFPBJXJJKFJEJQW-UHFFFAOYSA-N
XLogP0.91
TPSA92.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(dimethylamino)ethyl]piperazin-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-[2-(dimethylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723572) is 2-[3-[4-[2-(dimethylamino)ethyl]piperazin-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-[2-(dimethylamino)ethyl]piperazin-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-[2-(dimethylamino)ethyl]piperazin-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)(N2CCN(CCN(C)C)CC2)C1.
What is the InChIKey of 2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is FPBJXJJKFJEJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N10/c1-18-13-24-21(26-19-14-25-29(4)15-19)27-20(18)31-16-22(17-31,5-6-23)32-11-9-30(10-12-32)8-7-28(2)3/h13-15H,5,7-12,16-17H2,1-4H3,(H,24,26,27).
What are the key properties of 2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 438.58 g/mol, XLogP of 0.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).