7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile

C17H22N6O2 — CID 71052222

IUPAC7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)(C)CN1c2nc(C#N)ncc2CC1CN1C(=O)CNCC1=O
InChIInChI=1S/C17H22N6O2/c1-17(2,3)10-23-12(9-22-14(24)7-19-8-15(22)25)4-11-6-20-13(5-18)21-16(11)23/h6,12,19H,4,7-10H2,1-3H3
InChIKeyBWWVQZJIRUTUNE-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.08
Rot. Bonds3

About 7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile

7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 71052222) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID71052222
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)(C)CN1c2nc(C#N)ncc2CC1CN1C(=O)CNCC1=O
InChIInChI=1S/C17H22N6O2/c1-17(2,3)10-23-12(9-22-14(24)7-19-8-15(22)25)4-11-6-20-13(5-18)21-16(11)23/h6,12,19H,4,7-10H2,1-3H3
InChIKeyBWWVQZJIRUTUNE-UHFFFAOYSA-N
XLogP0.08
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.08
H-Bond Donors ≤ 51
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-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 71052222) is 7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(C)(C)CN1c2nc(C#N)ncc2CC1CN1C(=O)CNCC1=O.
What is the InChIKey of 7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is BWWVQZJIRUTUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-17(2,3)10-23-12(9-22-14(24)7-19-8-15(22)25)4-11-6-20-13(5-18)21-16(11)23/h6,12,19H,4,7-10H2,1-3H3.
What are the key properties of 7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile?
7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 71052222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).