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

C18H22N6O2 — CID 59834582

IUPAC7-(2,2-dimethylpropyl)-6-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCN1CC(=O)N(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)C(=O)C1
InChIInChI=1S/C18H22N6O2/c1-18(2,3)11-24-13(5-12-7-20-14(6-19)21-17(12)24)8-23-15(25)9-22(4)10-16(23)26/h5,7H,8-11H2,1-4H3
InChIKeyWYZUUWRTLRYBEP-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.15
Rot. Bonds3

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

7-(2,2-dimethylpropyl)-6-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 59834582) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-6-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-6-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID59834582
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name7-(2,2-dimethylpropyl)-6-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCN1CC(=O)N(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)C(=O)C1
InChIInChI=1S/C18H22N6O2/c1-18(2,3)11-24-13(5-12-7-20-14(6-19)21-17(12)24)8-23-15(25)9-22(4)10-16(23)26/h5,7H,8-11H2,1-4H3
InChIKeyWYZUUWRTLRYBEP-UHFFFAOYSA-N
XLogP1.15
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-6-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 7-(2,2-dimethylpropyl)-6-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 59834582) is 7-(2,2-dimethylpropyl)-6-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-6-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 7-(2,2-dimethylpropyl)-6-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CN1CC(=O)N(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)C(=O)C1.
What is the InChIKey of 7-(2,2-dimethylpropyl)-6-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is WYZUUWRTLRYBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-18(2,3)11-24-13(5-12-7-20-14(6-19)21-17(12)24)8-23-15(25)9-22(4)10-16(23)26/h5,7H,8-11H2,1-4H3.
What are the key properties of 7-(2,2-dimethylpropyl)-6-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
7-(2,2-dimethylpropyl)-6-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 1.15, 3 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-methyl-2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 59834582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).