1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]ethanone

C18H23N7O2 — CID 90157726

IUPAC1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]ethanone
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(C)=O)C4)ncnc3n2C)c1C
InChIInChI=1S/C18H23N7O2/c1-5-25-11(2)14(8-21-25)16-22-15-17(23(16)4)19-10-20-18(15)27-13-6-7-24(9-13)12(3)26/h8,10,13H,5-7,9H2,1-4H3
InChIKeyUFAYXAFDXOSECP-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.55
Rot. Bonds4

About 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]ethanone

1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]ethanone (PubChem CID 90157726) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]ethanone
PubChem CID90157726
Molecular FormulaC18H23N7O2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]ethanone
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(C)=O)C4)ncnc3n2C)c1C
InChIInChI=1S/C18H23N7O2/c1-5-25-11(2)14(8-21-25)16-22-15-17(23(16)4)19-10-20-18(15)27-13-6-7-24(9-13)12(3)26/h8,10,13H,5-7,9H2,1-4H3
InChIKeyUFAYXAFDXOSECP-UHFFFAOYSA-N
XLogP1.55
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.55
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]ethanone?
The IUPAC name of 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]ethanone (CID 90157726) is 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]ethanone is CCn1ncc(-c2nc3c(OC4CCN(C(C)=O)C4)ncnc3n2C)c1C.
What is the InChIKey of 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]ethanone?
The InChIKey is UFAYXAFDXOSECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2/c1-5-25-11(2)14(8-21-25)16-22-15-17(23(16)4)19-10-20-18(15)27-13-6-7-24(9-13)12(3)26/h8,10,13H,5-7,9H2,1-4H3.
What are the key properties of 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]ethanone?
1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]ethanone has a molecular weight of 369.43 g/mol, XLogP of 1.55, 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]ethanone is sourced from PubChem (CID 90157726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).