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

C22H30N8O2 — CID 74763278

IUPAC[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1ncc(-c2nc3c(NC4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H30N8O2/c1-4-30-14(2)17(11-25-30)20-27-18-19(23-13-24-21(18)28(20)3)26-16-5-8-29(12-16)22(31)15-6-9-32-10-7-15/h11,13,15-16H,4-10,12H2,1-3H3,(H,23,24,26)
InChIKeyWFVKABQFHLSPFH-UHFFFAOYSA-N
MW438.54 g/mol
LogP1.99
Rot. Bonds5

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

[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 74763278) has the molecular formula C22H30N8O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID74763278
Molecular FormulaC22H30N8O2
Molecular Weight438.54 g/mol
Exact Mass438.25
IUPAC Name[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1ncc(-c2nc3c(NC4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H30N8O2/c1-4-30-14(2)17(11-25-30)20-27-18-19(23-13-24-21(18)28(20)3)26-16-5-8-29(12-16)22(31)15-6-9-32-10-7-15/h11,13,15-16H,4-10,12H2,1-3H3,(H,23,24,26)
InChIKeyWFVKABQFHLSPFH-UHFFFAOYSA-N
XLogP1.99
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 74763278) is [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone is CCn1ncc(-c2nc3c(NC4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C.
What is the InChIKey of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is WFVKABQFHLSPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2/c1-4-30-14(2)17(11-25-30)20-27-18-19(23-13-24-21(18)28(20)3)26-16-5-8-29(12-16)22(31)15-6-9-32-10-7-15/h11,13,15-16H,4-10,12H2,1-3H3,(H,23,24,26).
What are the key properties of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 438.54 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 74763278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).