4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C23H32N6O4 — CID 90707204

IUPAC4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCn1nc(NC(=O)CC(C)(C)C)c2ncnc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)c21
InChIInChI=1S/C23H32N6O4/c1-21(2,3)11-14(30)27-18-15-17(29(4)28-18)16(26-13-25-15)19(31)24-12-22-5-8-23(9-6-22,10-7-22)20(32)33/h13H,5-12H2,1-4H3,(H,24,31)(H,32,33)(H,27,28,30)
InChIKeyGJXSUDKUZUEIPT-UHFFFAOYSA-N
MW456.55 g/mol
LogP2.89
Rot. Bonds6

About 4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 90707204) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID90707204
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Name4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCn1nc(NC(=O)CC(C)(C)C)c2ncnc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)c21
InChIInChI=1S/C23H32N6O4/c1-21(2,3)11-14(30)27-18-15-17(29(4)28-18)16(26-13-25-15)19(31)24-12-22-5-8-23(9-6-22,10-7-22)20(32)33/h13H,5-12H2,1-4H3,(H,24,31)(H,32,33)(H,27,28,30)
InChIKeyGJXSUDKUZUEIPT-UHFFFAOYSA-N
XLogP2.89
TPSA139.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 90707204) is 4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is Cn1nc(NC(=O)CC(C)(C)C)c2ncnc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)c21.
What is the InChIKey of 4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is GJXSUDKUZUEIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-21(2,3)11-14(30)27-18-15-17(29(4)28-18)16(26-13-25-15)19(31)24-12-22-5-8-23(9-6-22,10-7-22)20(32)33/h13H,5-12H2,1-4H3,(H,24,31)(H,32,33)(H,27,28,30).
What are the key properties of 4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 456.55 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 90707204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).