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

C23H31N7O2 — CID 90158083

IUPAC[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1ncc(-c2nc3c(CC4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H31N7O2/c1-4-30-15(2)18(12-26-30)21-27-20-19(24-14-25-22(20)28(21)3)11-16-5-8-29(13-16)23(31)17-6-9-32-10-7-17/h12,14,16-17H,4-11,13H2,1-3H3
InChIKeyHQDBDXZOWDIWKU-UHFFFAOYSA-N
MW437.55 g/mol
LogP2.37
Rot. Bonds5

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

[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 90158083) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID90158083
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1ncc(-c2nc3c(CC4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H31N7O2/c1-4-30-15(2)18(12-26-30)21-27-20-19(24-14-25-22(20)28(21)3)11-16-5-8-29(13-16)23(31)17-6-9-32-10-7-17/h12,14,16-17H,4-11,13H2,1-3H3
InChIKeyHQDBDXZOWDIWKU-UHFFFAOYSA-N
XLogP2.37
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 90168778
[3-[[8-(1-Ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone
CID 74763798
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 90166620
(S)-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 90157764
1-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)methyl)pyrrolidin-1-yl)propan-1-one
CID 90158043
tert-butyl 3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)methyl)pyrrolidine-1-carboxylate
CID 90166716
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine
CID 167874278
[3-[[8-(1-Ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 74763278
(2,2-Dimethyloxan-4-yl)-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 74763279
[3-[[8-(1-Ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]-(oxan-4-yl)methanone
CID 74763654
6-[(1-Tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine
CID 90158580
3-[[8-(1-Ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]-5-(oxan-4-yl)pentan-1-amine
CID 90166900

Frequently Asked Questions

What is the IUPAC name of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 90158083) is [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]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]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone is CCn1ncc(-c2nc3c(CC4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C.
What is the InChIKey of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is HQDBDXZOWDIWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-4-30-15(2)18(12-26-30)21-27-20-19(24-14-25-22(20)28(21)3)11-16-5-8-29(13-16)23(31)17-6-9-32-10-7-17/h12,14,16-17H,4-11,13H2,1-3H3.
What are the key properties of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 437.55 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 90158083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).