6-N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-7-oxo-2-N-pyridin-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide

C21H28N6O4 — CID 171664711

IUPAC6-N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-7-oxo-2-N-pyridin-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide
SMILESCC(C)(C)CN1C(O)=C(C(=O)NC2CC2)C(=O)N2NC(C(=O)Nc3ccccn3)CC12
InChIInChI=1S/C21H28N6O4/c1-21(2,3)11-26-15-10-13(17(28)24-14-6-4-5-9-22-14)25-27(15)20(31)16(19(26)30)18(29)23-12-7-8-12/h4-6,9,12-13,15,25,30H,7-8,10-11H2,1-3H3,(H,23,29)(H,22,24,28)
InChIKeyRJGKDMLCYIROES-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.86
Rot. Bonds5

About 6-N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-7-oxo-2-N-pyridin-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide

6-N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-7-oxo-2-N-pyridin-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide (PubChem CID 171664711) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 6-N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-7-oxo-2-N-pyridin-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide.

Molecular Properties

Compound Name6-N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-7-oxo-2-N-pyridin-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide
PubChem CID171664711
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name6-N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-7-oxo-2-N-pyridin-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide
SMILESCC(C)(C)CN1C(O)=C(C(=O)NC2CC2)C(=O)N2NC(C(=O)Nc3ccccn3)CC12
InChIInChI=1S/C21H28N6O4/c1-21(2,3)11-26-15-10-13(17(28)24-14-6-4-5-9-22-14)25-27(15)20(31)16(19(26)30)18(29)23-12-7-8-12/h4-6,9,12-13,15,25,30H,7-8,10-11H2,1-3H3,(H,23,29)(H,22,24,28)
InChIKeyRJGKDMLCYIROES-UHFFFAOYSA-N
XLogP0.86
TPSA126.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-7-oxo-2-N-pyridin-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide?
The IUPAC name of 6-N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-7-oxo-2-N-pyridin-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide (CID 171664711) is 6-N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-7-oxo-2-N-pyridin-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide.
What is the SMILES notation for 6-N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-7-oxo-2-N-pyridin-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide?
The canonical SMILES for 6-N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-7-oxo-2-N-pyridin-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide is CC(C)(C)CN1C(O)=C(C(=O)NC2CC2)C(=O)N2NC(C(=O)Nc3ccccn3)CC12.
What is the InChIKey of 6-N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-7-oxo-2-N-pyridin-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide?
The InChIKey is RJGKDMLCYIROES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-21(2,3)11-26-15-10-13(17(28)24-14-6-4-5-9-22-14)25-27(15)20(31)16(19(26)30)18(29)23-12-7-8-12/h4-6,9,12-13,15,25,30H,7-8,10-11H2,1-3H3,(H,23,29)(H,22,24,28).
What are the key properties of 6-N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-7-oxo-2-N-pyridin-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide?
6-N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-7-oxo-2-N-pyridin-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide has a molecular weight of 428.49 g/mol, XLogP of 0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-7-oxo-2-N-pyridin-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide is sourced from PubChem (CID 171664711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).