5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile

C17H20N6 — CID 44625421

IUPAC5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
SMILESCC(C)(C)CC(CC#N)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H20N6/c1-17(2,3)8-13(4-6-18)23-10-12(9-22-23)15-14-5-7-19-16(14)21-11-20-15/h5,7,9-11,13H,4,8H2,1-3H3,(H,19,20,21)
InChIKeyLMKHFHSFTZKHHA-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.71
Rot. Bonds4

About 5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile

5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile (PubChem CID 44625421) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile.

Molecular Properties

Compound Name5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
PubChem CID44625421
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
SMILESCC(C)(C)CC(CC#N)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H20N6/c1-17(2,3)8-13(4-6-18)23-10-12(9-22-23)15-14-5-7-19-16(14)21-11-20-15/h5,7,9-11,13H,4,8H2,1-3H3,(H,19,20,21)
InChIKeyLMKHFHSFTZKHHA-UHFFFAOYSA-N
XLogP3.71
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57477904
4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile
CID 134187309
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile
CID 176734774
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanedinitrile;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedinitrile
CID 87387711
3-(4-methylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 174655807
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile
CID 176733043
(3S)-3-deuterio-3-(1,2,2,5,5-pentadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 72704986
3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
CID 57477780
(3S)-3-deuterio-3-(1,3,3,4,4-pentadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 72704791
4-(1-heptan-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;molecular hydrogen
CID 158542075
3-[(1R,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59556202
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?
The IUPAC name of 5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile (CID 44625421) is 5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile.
What is the SMILES notation for 5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?
The canonical SMILES for 5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile is CC(C)(C)CC(CC#N)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?
The InChIKey is LMKHFHSFTZKHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c1-17(2,3)8-13(4-6-18)23-10-12(9-22-23)15-14-5-7-19-16(14)21-11-20-15/h5,7,9-11,13H,4,8H2,1-3H3,(H,19,20,21).
What are the key properties of 5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile has a molecular weight of 308.39 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile is sourced from PubChem (CID 44625421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).