7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C20H25N7O2 — CID 25053851

IUPAC7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)(C)Cn1c(CN2C(=O)NC3(CCNCC3)C2=O)cc2cnc(C#N)nc21
InChIInChI=1S/C20H25N7O2/c1-19(2,3)12-27-14(8-13-10-23-15(9-21)24-16(13)27)11-26-17(28)20(25-18(26)29)4-6-22-7-5-20/h8,10,22H,4-7,11-12H2,1-3H3,(H,25,29)
InChIKeyUKJMYPORNSQINW-UHFFFAOYSA-N
MW395.47 g/mol
LogP1.52
Rot. Bonds3

About 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 25053851) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID25053851
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)(C)Cn1c(CN2C(=O)NC3(CCNCC3)C2=O)cc2cnc(C#N)nc21
InChIInChI=1S/C20H25N7O2/c1-19(2,3)12-27-14(8-13-10-23-15(9-21)24-16(13)27)11-26-17(28)20(25-18(26)29)4-6-22-7-5-20/h8,10,22H,4-7,11-12H2,1-3H3,(H,25,29)
InChIKeyUKJMYPORNSQINW-UHFFFAOYSA-N
XLogP1.52
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 25053851) is 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(C)(C)Cn1c(CN2C(=O)NC3(CCNCC3)C2=O)cc2cnc(C#N)nc21.
What is the InChIKey of 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is UKJMYPORNSQINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-19(2,3)12-27-14(8-13-10-23-15(9-21)24-16(13)27)11-26-17(28)20(25-18(26)29)4-6-22-7-5-20/h8,10,22H,4-7,11-12H2,1-3H3,(H,25,29).
What are the key properties of 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 395.47 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 25053851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).