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

C20H27N7O — CID 90158043

IUPAC1-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Cc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIInChI=1S/C20H27N7O/c1-5-17(28)26-8-7-14(11-26)9-16-18-20(22-12-21-16)25(4)19(24-18)15-10-23-27(6-2)13(15)3/h10,12,14H,5-9,11H2,1-4H3
InChIKeyLYTDGSQZQNZFER-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.36
Rot. Bonds5

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

1-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 90158043) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID90158043
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name1-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Cc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIInChI=1S/C20H27N7O/c1-5-17(28)26-8-7-14(11-26)9-16-18-20(22-12-21-16)25(4)19(24-18)15-10-23-27(6-2)13(15)3/h10,12,14H,5-9,11H2,1-4H3
InChIKeyLYTDGSQZQNZFER-UHFFFAOYSA-N
XLogP2.36
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]propan-1-one (CID 90158043) is 1-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(Cc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1.
What is the InChIKey of 1-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is LYTDGSQZQNZFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O/c1-5-17(28)26-8-7-14(11-26)9-16-18-20(22-12-21-16)25(4)19(24-18)15-10-23-27(6-2)13(15)3/h10,12,14H,5-9,11H2,1-4H3.
What are the key properties of 1-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]propan-1-one?
1-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 381.48 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90158043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).