6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C21H21ClN8 — CID 59834611

IUPAC6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)(C)Cn1c(Cn2nnc(-c3ccc(CCl)cc3)n2)cc2cnc(C#N)nc21
InChIInChI=1S/C21H21ClN8/c1-21(2,3)13-29-17(8-16-11-24-18(10-23)25-20(16)29)12-30-27-19(26-28-30)15-6-4-14(9-22)5-7-15/h4-8,11H,9,12-13H2,1-3H3
InChIKeyIRISWLTXHFULOP-UHFFFAOYSA-N
MW420.91 g/mol
LogP3.79
Rot. Bonds5

About 6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 59834611) has the molecular formula C21H21ClN8 and a molecular weight of 420.91 g/mol. Its IUPAC name is 6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID59834611
Molecular FormulaC21H21ClN8
Molecular Weight420.91 g/mol
Exact Mass420.16
IUPAC Name6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)(C)Cn1c(Cn2nnc(-c3ccc(CCl)cc3)n2)cc2cnc(C#N)nc21
InChIInChI=1S/C21H21ClN8/c1-21(2,3)13-29-17(8-16-11-24-18(10-23)25-20(16)29)12-30-27-19(26-28-30)15-6-4-14(9-22)5-7-15/h4-8,11H,9,12-13H2,1-3H3
InChIKeyIRISWLTXHFULOP-UHFFFAOYSA-N
XLogP3.79
TPSA98.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 59834611) is 6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(C)(C)Cn1c(Cn2nnc(-c3ccc(CCl)cc3)n2)cc2cnc(C#N)nc21.
What is the InChIKey of 6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is IRISWLTXHFULOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8/c1-21(2,3)13-29-17(8-16-11-24-18(10-23)25-20(16)29)12-30-27-19(26-28-30)15-6-4-14(9-22)5-7-15/h4-8,11H,9,12-13H2,1-3H3.
What are the key properties of 6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 420.91 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 59834611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).