2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile

C20H18F2N6O — CID 139526846

IUPAC2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
SMILESCN(c1ncnc2[nH]ccc12)C1CCN(C(=O)c2cc(F)c(C#N)c(F)c2)CC1
InChIInChI=1S/C20H18F2N6O/c1-27(19-14-2-5-24-18(14)25-11-26-19)13-3-6-28(7-4-13)20(29)12-8-16(21)15(10-23)17(22)9-12/h2,5,8-9,11,13H,3-4,6-7H2,1H3,(H,24,25,26)
InChIKeyGSJDOKWCDFLOJB-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.85
Rot. Bonds3

About 2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile

2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile (PubChem CID 139526846) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
PubChem CID139526846
Molecular FormulaC20H18F2N6O
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
SMILESCN(c1ncnc2[nH]ccc12)C1CCN(C(=O)c2cc(F)c(C#N)c(F)c2)CC1
InChIInChI=1S/C20H18F2N6O/c1-27(19-14-2-5-24-18(14)25-11-26-19)13-3-6-28(7-4-13)20(29)12-8-16(21)15(10-23)17(22)9-12/h2,5,8-9,11,13H,3-4,6-7H2,1H3,(H,24,25,26)
InChIKeyGSJDOKWCDFLOJB-UHFFFAOYSA-N
XLogP2.85
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 139527190
2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 139526845
(4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 139526843
3-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 139527052
4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile
CID 163884996
3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537158
2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171589129
5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile
CID 139511195
3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile
CID 139513327
[9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 139511269
2-(diethylamino)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
CID 155665697
N-methyl-N-(4-methylcyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22484511

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile (CID 139526846) is 2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile is CN(c1ncnc2[nH]ccc12)C1CCN(C(=O)c2cc(F)c(C#N)c(F)c2)CC1.
What is the InChIKey of 2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile?
The InChIKey is GSJDOKWCDFLOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O/c1-27(19-14-2-5-24-18(14)25-11-26-19)13-3-6-28(7-4-13)20(29)12-8-16(21)15(10-23)17(22)9-12/h2,5,8-9,11,13H,3-4,6-7H2,1H3,(H,24,25,26).
What are the key properties of 2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile?
2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile has a molecular weight of 396.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 139526846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).