2-[1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile

C20H26FN9 — CID 176723780

IUPAC2-[1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile
SMILESCN1CCN(C2(CC#N)CN(c3nc(Nc4cnn(C)c4)ncc3F)C2)CC12CC2
InChIInChI=1S/C20H26FN9/c1-27-7-8-30(14-19(27)3-4-19)20(5-6-22)12-29(13-20)17-16(21)10-23-18(26-17)25-15-9-24-28(2)11-15/h9-11H,3-5,7-8,12-14H2,1-2H3,(H,23,25,26)
InChIKeyYGRFSPRHADBXME-UHFFFAOYSA-N
MW411.49 g/mol
LogP1.35
Rot. Bonds5

About 2-[1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile

2-[1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile (PubChem CID 176723780) has the molecular formula C20H26FN9 and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile
PubChem CID176723780
Molecular FormulaC20H26FN9
Molecular Weight411.49 g/mol
Exact Mass411.23
IUPAC Name2-[1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile
SMILESCN1CCN(C2(CC#N)CN(c3nc(Nc4cnn(C)c4)ncc3F)C2)CC12CC2
InChIInChI=1S/C20H26FN9/c1-27-7-8-30(14-19(27)3-4-19)20(5-6-22)12-29(13-20)17-16(21)10-23-18(26-17)25-15-9-24-28(2)11-15/h9-11H,3-5,7-8,12-14H2,1-2H3,(H,23,25,26)
InChIKeyYGRFSPRHADBXME-UHFFFAOYSA-N
XLogP1.35
TPSA89.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-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
US9663526, Example 69
CID 118906293
US9663526, Example 70
CID 118906297
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
5-fluoro-N-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-amine
CID 121560827
1-[4-[4-(5-Fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-amine
CID 59144901
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile (CID 176723780) is 2-[1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile is CN1CCN(C2(CC#N)CN(c3nc(Nc4cnn(C)c4)ncc3F)C2)CC12CC2.
What is the InChIKey of 2-[1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile?
The InChIKey is YGRFSPRHADBXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN9/c1-27-7-8-30(14-19(27)3-4-19)20(5-6-22)12-29(13-20)17-16(21)10-23-18(26-17)25-15-9-24-28(2)11-15/h9-11H,3-5,7-8,12-14H2,1-2H3,(H,23,25,26).
What are the key properties of 2-[1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile?
2-[1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile has a molecular weight of 411.49 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).