8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-(1-pyridin-2-ylpyrrolidin-3-yl)oxypurine

C21H24N8O — CID 90158773

IUPAC8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-(1-pyridin-2-ylpyrrolidin-3-yl)oxypurine
SMILESCCn1ncc(-c2nc3c(OC4CCN(c5ccccn5)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H24N8O/c1-4-29-14(2)16(11-25-29)19-26-18-20(27(19)3)23-13-24-21(18)30-15-8-10-28(12-15)17-7-5-6-9-22-17/h5-7,9,11,13,15H,4,8,10,12H2,1-3H3
InChIKeyBIKKSFLJMFTBII-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.61
Rot. Bonds5

About 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-(1-pyridin-2-ylpyrrolidin-3-yl)oxypurine

8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-(1-pyridin-2-ylpyrrolidin-3-yl)oxypurine (PubChem CID 90158773) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-(1-pyridin-2-ylpyrrolidin-3-yl)oxypurine.

Molecular Properties

Compound Name8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-(1-pyridin-2-ylpyrrolidin-3-yl)oxypurine
PubChem CID90158773
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-(1-pyridin-2-ylpyrrolidin-3-yl)oxypurine
SMILESCCn1ncc(-c2nc3c(OC4CCN(c5ccccn5)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H24N8O/c1-4-29-14(2)16(11-25-29)19-26-18-20(27(19)3)23-13-24-21(18)30-15-8-10-28(12-15)17-7-5-6-9-22-17/h5-7,9,11,13,15H,4,8,10,12H2,1-3H3
InChIKeyBIKKSFLJMFTBII-UHFFFAOYSA-N
XLogP2.61
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-(1-pyridin-2-ylpyrrolidin-3-yl)oxypurine?
The IUPAC name of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-(1-pyridin-2-ylpyrrolidin-3-yl)oxypurine (CID 90158773) is 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-(1-pyridin-2-ylpyrrolidin-3-yl)oxypurine.
What is the SMILES notation for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-(1-pyridin-2-ylpyrrolidin-3-yl)oxypurine?
The canonical SMILES for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-(1-pyridin-2-ylpyrrolidin-3-yl)oxypurine is CCn1ncc(-c2nc3c(OC4CCN(c5ccccn5)C4)ncnc3n2C)c1C.
What is the InChIKey of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-(1-pyridin-2-ylpyrrolidin-3-yl)oxypurine?
The InChIKey is BIKKSFLJMFTBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c1-4-29-14(2)16(11-25-29)19-26-18-20(27(19)3)23-13-24-21(18)30-15-8-10-28(12-15)17-7-5-6-9-22-17/h5-7,9,11,13,15H,4,8,10,12H2,1-3H3.
What are the key properties of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-(1-pyridin-2-ylpyrrolidin-3-yl)oxypurine?
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-(1-pyridin-2-ylpyrrolidin-3-yl)oxypurine has a molecular weight of 404.48 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-(1-pyridin-2-ylpyrrolidin-3-yl)oxypurine is sourced from PubChem (CID 90158773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).