(2,2-dimethyloxan-4-yl)-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone

C24H34N8O2 — CID 74763279

IUPAC(2,2-dimethyloxan-4-yl)-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1ncc(-c2nc3c(NC4CCN(C(=O)C5CCOC(C)(C)C5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H34N8O2/c1-6-32-15(2)18(12-27-32)21-29-19-20(25-14-26-22(19)30(21)5)28-17-7-9-31(13-17)23(33)16-8-10-34-24(3,4)11-16/h12,14,16-17H,6-11,13H2,1-5H3,(H,25,26,28)
InChIKeyJDWJSZJWFOXMSR-UHFFFAOYSA-N
MW466.59 g/mol
LogP2.77
Rot. Bonds5

About (2,2-dimethyloxan-4-yl)-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone

(2,2-dimethyloxan-4-yl)-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 74763279) has the molecular formula C24H34N8O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is (2,2-dimethyloxan-4-yl)-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-dimethyloxan-4-yl)-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID74763279
Molecular FormulaC24H34N8O2
Molecular Weight466.59 g/mol
Exact Mass466.28
IUPAC Name(2,2-dimethyloxan-4-yl)-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1ncc(-c2nc3c(NC4CCN(C(=O)C5CCOC(C)(C)C5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H34N8O2/c1-6-32-15(2)18(12-27-32)21-29-19-20(25-14-26-22(19)30(21)5)28-17-7-9-31(13-17)23(33)16-8-10-34-24(3,4)11-16/h12,14,16-17H,6-11,13H2,1-5H3,(H,25,26,28)
InChIKeyJDWJSZJWFOXMSR-UHFFFAOYSA-N
XLogP2.77
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyloxan-4-yl)-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,2-dimethyloxan-4-yl)-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 74763279) is (2,2-dimethyloxan-4-yl)-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,2-dimethyloxan-4-yl)-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,2-dimethyloxan-4-yl)-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone is CCn1ncc(-c2nc3c(NC4CCN(C(=O)C5CCOC(C)(C)C5)C4)ncnc3n2C)c1C.
What is the InChIKey of (2,2-dimethyloxan-4-yl)-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is JDWJSZJWFOXMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O2/c1-6-32-15(2)18(12-27-32)21-29-19-20(25-14-26-22(19)30(21)5)28-17-7-9-31(13-17)23(33)16-8-10-34-24(3,4)11-16/h12,14,16-17H,6-11,13H2,1-5H3,(H,25,26,28).
What are the key properties of (2,2-dimethyloxan-4-yl)-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone?
(2,2-dimethyloxan-4-yl)-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 466.59 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyloxan-4-yl)-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 74763279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).