7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C23H24N6O2S — CID 87624648

IUPAC7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)(C)Cn1c(CN2C(=O)CN(Sc3ccccc3)CC2=O)cc2cnc(C#N)nc21
InChIInChI=1S/C23H24N6O2S/c1-23(2,3)15-29-17(9-16-11-25-19(10-24)26-22(16)29)12-28-20(30)13-27(14-21(28)31)32-18-7-5-4-6-8-18/h4-9,11H,12-15H2,1-3H3
InChIKeyDCRDJUKEEDFMJM-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.23
Rot. Bonds5

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

7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 87624648) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID87624648
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)(C)Cn1c(CN2C(=O)CN(Sc3ccccc3)CC2=O)cc2cnc(C#N)nc21
InChIInChI=1S/C23H24N6O2S/c1-23(2,3)15-29-17(9-16-11-25-19(10-24)26-22(16)29)12-28-20(30)13-27(14-21(28)31)32-18-7-5-4-6-8-18/h4-9,11H,12-15H2,1-3H3
InChIKeyDCRDJUKEEDFMJM-UHFFFAOYSA-N
XLogP3.23
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(2,2-dimethylpropyl)-6-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834582
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-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834688
butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 158206784
6-[(8-acetyl-1,3-dioxo-2,8-diazaspiro[4.5]decan-2-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10433161
6-(bromomethyl)-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;2,3-dihydrophthalazine-1,4-dione;7-(2,2-dimethylpropyl)-6-[(3-methyl-1,4-dioxophthalazin-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 159155286
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
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-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10155296
6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10177030
7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834597
6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834611

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 87624648) is 7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(C)(C)Cn1c(CN2C(=O)CN(Sc3ccccc3)CC2=O)cc2cnc(C#N)nc21.
What is the InChIKey of 7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is DCRDJUKEEDFMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-23(2,3)15-29-17(9-16-11-25-19(10-24)26-22(16)29)12-28-20(30)13-27(14-21(28)31)32-18-7-5-4-6-8-18/h4-9,11H,12-15H2,1-3H3.
What are the key properties of 7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 448.55 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 87624648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).