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

C16H20ClFN8 — CID 78132895

IUPAC3-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile
SMILESCn1cc(Nc2ncc(Cl)c(NCC3CC(F)CN3CCC#N)n2)cn1
InChIInChI=1S/C16H20ClFN8/c1-25-10-12(6-22-25)23-16-21-8-14(17)15(24-16)20-7-13-5-11(18)9-26(13)4-2-3-19/h6,8,10-11,13H,2,4-5,7,9H2,1H3,(H2,20,21,23,24)
InChIKeyVMFJTXRWSVCQEQ-UHFFFAOYSA-N
MW378.84 g/mol
LogP2.35
Rot. Bonds7

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

3-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile (PubChem CID 78132895) has the molecular formula C16H20ClFN8 and a molecular weight of 378.84 g/mol. Its IUPAC name is 3-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile
PubChem CID78132895
Molecular FormulaC16H20ClFN8
Molecular Weight378.84 g/mol
Exact Mass378.15
IUPAC Name3-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile
SMILESCn1cc(Nc2ncc(Cl)c(NCC3CC(F)CN3CCC#N)n2)cn1
InChIInChI=1S/C16H20ClFN8/c1-25-10-12(6-22-25)23-16-21-8-14(17)15(24-16)20-7-13-5-11(18)9-26(13)4-2-3-19/h6,8,10-11,13H,2,4-5,7,9H2,1H3,(H2,20,21,23,24)
InChIKeyVMFJTXRWSVCQEQ-UHFFFAOYSA-N
XLogP2.35
TPSA94.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-N2-(1-methyl-1H-pyrazol-4-yl)-N4-(2-azaspiro[4.5]decan-8-yl) pyrimidine-2,4-diamine
CID 118390016
3-(4-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)-2-azaspiro[4.4]nonan-2-yl)-3-oxopropanenitrile
CID 118390064
5-chloro-N2-(1-methyl-1H-pyrazol-4-yl)-N4-(2-(2,2,2-trifluoroethyl) octahydrocyclopenta[c]pyrrol-5-yl)pyrimidine-2,4-diamine
CID 118390087
US9932325, Example 202
CID 132244677
US9932325, Example 204
CID 132244678
US9663526, Example 80
CID 118878312
2-[5-Chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanenitrile
CID 67816211
3-[5-Chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2,2-dimethylpropanenitrile
CID 69080222
3-[3-Chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2,2-dimethylpropanenitrile
CID 69083742
3-[5-Chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2,2-dimethylpropanenitrile
CID 69084744
2-[3-Chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanenitrile
CID 69281481
2-N-[5-chloro-1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281622

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile (CID 78132895) is 3-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile is Cn1cc(Nc2ncc(Cl)c(NCC3CC(F)CN3CCC#N)n2)cn1.
What is the InChIKey of 3-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile?
The InChIKey is VMFJTXRWSVCQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN8/c1-25-10-12(6-22-25)23-16-21-8-14(17)15(24-16)20-7-13-5-11(18)9-26(13)4-2-3-19/h6,8,10-11,13H,2,4-5,7,9H2,1H3,(H2,20,21,23,24).
What are the key properties of 3-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile?
3-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile has a molecular weight of 378.84 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 78132895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).