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

C23H31N7O2 — CID 25053852

IUPAC7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-8-propyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCCCN1CCC2(CC1)NC(=O)N(Cc1cc3cnc(C#N)nc3n1CC(C)(C)C)C2=O
InChIInChI=1S/C23H31N7O2/c1-5-8-28-9-6-23(7-10-28)20(31)29(21(32)27-23)14-17-11-16-13-25-18(12-24)26-19(16)30(17)15-22(2,3)4/h11,13H,5-10,14-15H2,1-4H3,(H,27,32)
InChIKeyDRKAFUGFRPVJKV-UHFFFAOYSA-N
MW437.55 g/mol
LogP2.65
Rot. Bonds5

About 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-8-propyl-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-8-propyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 25053852) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-8-propyl-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-8-propyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID25053852
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-8-propyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCCCN1CCC2(CC1)NC(=O)N(Cc1cc3cnc(C#N)nc3n1CC(C)(C)C)C2=O
InChIInChI=1S/C23H31N7O2/c1-5-8-28-9-6-23(7-10-28)20(31)29(21(32)27-23)14-17-11-16-13-25-18(12-24)26-19(16)30(17)15-22(2,3)4/h11,13H,5-10,14-15H2,1-4H3,(H,27,32)
InChIKeyDRKAFUGFRPVJKV-UHFFFAOYSA-N
XLogP2.65
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-8-propyl-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-8-propyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 25053852) is 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-8-propyl-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-8-propyl-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-8-propyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CCCN1CCC2(CC1)NC(=O)N(Cc1cc3cnc(C#N)nc3n1CC(C)(C)C)C2=O.
What is the InChIKey of 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-8-propyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is DRKAFUGFRPVJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-5-8-28-9-6-23(7-10-28)20(31)29(21(32)27-23)14-17-11-16-13-25-18(12-24)26-19(16)30(17)15-22(2,3)4/h11,13H,5-10,14-15H2,1-4H3,(H,27,32).
What are the key properties of 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-8-propyl-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-8-propyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 437.55 g/mol, XLogP of 2.65, 5 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-[(2,4-dioxo-8-propyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 25053852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).