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

C20H27N7O2 — CID 90158241

IUPAC1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)C(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C20H27N7O2/c1-6-27-13(4)15(9-23-27)17-24-16-18(25(17)5)21-11-22-19(16)29-14-7-8-26(10-14)20(28)12(2)3/h9,11-12,14H,6-8,10H2,1-5H3
InChIKeyYPUJIRHWVUBMAH-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.19
Rot. Bonds5

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

1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 90158241) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID90158241
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)C(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C20H27N7O2/c1-6-27-13(4)15(9-23-27)17-24-16-18(25(17)5)21-11-22-19(16)29-14-7-8-26(10-14)20(28)12(2)3/h9,11-12,14H,6-8,10H2,1-5H3
InChIKeyYPUJIRHWVUBMAH-UHFFFAOYSA-N
XLogP2.19
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.19
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-methylpropan-1-one?
The IUPAC name of 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one (CID 90158241) is 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-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-methylpropan-1-one?
The canonical SMILES for 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one is CCn1ncc(-c2nc3c(OC4CCN(C(=O)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-methylpropan-1-one?
The InChIKey is YPUJIRHWVUBMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-6-27-13(4)15(9-23-27)17-24-16-18(25(17)5)21-11-22-19(16)29-14-7-8-26(10-14)20(28)12(2)3/h9,11-12,14H,6-8,10H2,1-5H3.
What are the key properties of 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one?
1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 397.48 g/mol, XLogP of 2.19, 5 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-methylpropan-1-one is sourced from PubChem (CID 90158241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).