3-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile

C17H23FN8 — CID 78132934

IUPAC3-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1NCC1CC(F)CN1CCC#N
InChIInChI=1S/C17H23FN8/c1-12-7-21-17(23-14-8-22-25(2)11-14)24-16(12)20-9-15-6-13(18)10-26(15)5-3-4-19/h7-8,11,13,15H,3,5-6,9-10H2,1-2H3,(H2,20,21,23,24)
InChIKeyYSGRIPIKVJJGGG-UHFFFAOYSA-N
MW358.43 g/mol
LogP2.00
Rot. Bonds7

About 3-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile

3-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile (PubChem CID 78132934) has the molecular formula C17H23FN8 and a molecular weight of 358.43 g/mol. Its IUPAC name is 3-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
PubChem CID78132934
Molecular FormulaC17H23FN8
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Name3-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1NCC1CC(F)CN1CCC#N
InChIInChI=1S/C17H23FN8/c1-12-7-21-17(23-14-8-22-25(2)11-14)24-16(12)20-9-15-6-13(18)10-26(15)5-3-4-19/h7-8,11,13,15H,3,5-6,9-10H2,1-2H3,(H2,20,21,23,24)
InChIKeyYSGRIPIKVJJGGG-UHFFFAOYSA-N
XLogP2.00
TPSA94.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-methyl-2-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093313
N4-methyl-N2-(1-methyl-2,3-dihydro-1H-imidazo[1,2-b]pyrazol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72201491
3-(4-((5-methyl-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)-2-azaspiro[4.4]nonan-2-yl)-3-oxopropanenitrile
CID 118390042
US9932325, Example 202
CID 132244677
US9932325, Example 204
CID 132244678
4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-(1-methyl-1H-pyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155405496
2-[1-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 166462615
Cis and trans 3-[(1R,5S)-
CID 118878163
US9663526, Example 80
CID 118878312
US9663526, Example 69
CID 118906293
US9663526, Example 70
CID 118906297
1-pyrazol-1-yl-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]propan-2-amine
CID 53522536

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile (CID 78132934) is 3-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile is Cc1cnc(Nc2cnn(C)c2)nc1NCC1CC(F)CN1CCC#N.
What is the InChIKey of 3-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile?
The InChIKey is YSGRIPIKVJJGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN8/c1-12-7-21-17(23-14-8-22-25(2)11-14)24-16(12)20-9-15-6-13(18)10-26(15)5-3-4-19/h7-8,11,13,15H,3,5-6,9-10H2,1-2H3,(H2,20,21,23,24).
What are the key properties of 3-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile?
3-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile has a molecular weight of 358.43 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 78132934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).