7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C24H27F3N6O — CID 59834597

IUPAC7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)(C)Cn1c(CN2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc2cnc(C#N)nc21
InChIInChI=1S/C24H27F3N6O/c1-23(2,3)16-33-19(12-17-14-29-21(13-28)30-22(17)33)15-31-8-10-32(11-9-31)18-4-6-20(7-5-18)34-24(25,26)27/h4-7,12,14H,8-11,15-16H2,1-3H3
InChIKeyDJCWYNUYSTZOME-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.57
Rot. Bonds5

About 7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 59834597) has the molecular formula C24H27F3N6O and a molecular weight of 472.52 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID59834597
Molecular FormulaC24H27F3N6O
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC Name7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)(C)Cn1c(CN2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc2cnc(C#N)nc21
InChIInChI=1S/C24H27F3N6O/c1-23(2,3)16-33-19(12-17-14-29-21(13-28)30-22(17)33)15-31-8-10-32(11-9-31)18-4-6-20(7-5-18)34-24(25,26)27/h4-7,12,14H,8-11,15-16H2,1-3H3
InChIKeyDJCWYNUYSTZOME-UHFFFAOYSA-N
XLogP4.57
TPSA70.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide
CID 59834686
7-(2,2-dimethylpropyl)-6-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10272927
7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10155296
6-(bromomethyl)-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile;4-(4-fluorophenyl)piperazine-2,6-dione
CID 161300476
7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834690
6-[[4-[3-[2-(diethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834703
6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834611
7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834688
4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide
CID 163858440
8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile
CID 68931021
1-(2-fluoro-4-pyridinyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 175651707
4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide
CID 142217395

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 59834597) is 7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(C)(C)Cn1c(CN2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc2cnc(C#N)nc21.
What is the InChIKey of 7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is DJCWYNUYSTZOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O/c1-23(2,3)16-33-19(12-17-14-29-21(13-28)30-22(17)33)15-31-8-10-32(11-9-31)18-4-6-20(7-5-18)34-24(25,26)27/h4-7,12,14H,8-11,15-16H2,1-3H3.
What are the key properties of 7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 472.52 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 59834597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).