1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C21H29N7O2 — CID 90157946

IUPAC1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)C(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H29N7O2/c1-7-28-13(2)15(10-24-28)17-25-16-18(26(17)6)22-12-23-19(16)30-14-8-9-27(11-14)20(29)21(3,4)5/h10,12,14H,7-9,11H2,1-6H3
InChIKeyAJKPXWUEXCBUNA-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.58
Rot. Bonds4

About 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 90157946) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID90157946
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)C(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H29N7O2/c1-7-28-13(2)15(10-24-28)17-25-16-18(26(17)6)22-12-23-19(16)30-14-8-9-27(11-14)20(29)21(3,4)5/h10,12,14H,7-9,11H2,1-6H3
InChIKeyAJKPXWUEXCBUNA-UHFFFAOYSA-N
XLogP2.58
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 90157946) is 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CCn1ncc(-c2nc3c(OC4CCN(C(=O)C(C)(C)C)C4)ncnc3n2C)c1C.
What is the InChIKey of 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is AJKPXWUEXCBUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-7-28-13(2)15(10-24-28)17-25-16-18(26(17)6)22-12-23-19(16)30-14-8-9-27(11-14)20(29)21(3,4)5/h10,12,14H,7-9,11H2,1-6H3.
What are the key properties of 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 411.51 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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]oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 90157946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).