1-[(3S)-3-[9-ethyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one

C18H27N5O2 — CID 90166517

IUPAC1-[(3S)-3-[9-ethyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(CC(C)C)n3CC)C1
InChIInChI=1S/C18H27N5O2/c1-5-15(24)22-8-7-13(10-22)25-18-16-17(19-11-20-18)23(6-2)14(21-16)9-12(3)4/h11-13H,5-10H2,1-4H3/t13-/m0/s1
InChIKeyNYHAFWSIXMKBSR-ZDUSSCGKSA-N
MW345.45 g/mol
LogP2.43
Rot. Bonds6

About 1-[(3S)-3-[9-ethyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[9-ethyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one (PubChem CID 90166517) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[(3S)-3-[9-ethyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[9-ethyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
PubChem CID90166517
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-[(3S)-3-[9-ethyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(CC(C)C)n3CC)C1
InChIInChI=1S/C18H27N5O2/c1-5-15(24)22-8-7-13(10-22)25-18-16-17(19-11-20-18)23(6-2)14(21-16)9-12(3)4/h11-13H,5-10H2,1-4H3/t13-/m0/s1
InChIKeyNYHAFWSIXMKBSR-ZDUSSCGKSA-N
XLogP2.43
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[9-ethyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[9-ethyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one (CID 90166517) is 1-[(3S)-3-[9-ethyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[9-ethyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[9-ethyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Oc2ncnc3c2nc(CC(C)C)n3CC)C1.
What is the InChIKey of 1-[(3S)-3-[9-ethyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is NYHAFWSIXMKBSR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-5-15(24)22-8-7-13(10-22)25-18-16-17(19-11-20-18)23(6-2)14(21-16)9-12(3)4/h11-13H,5-10H2,1-4H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[9-ethyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[9-ethyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 345.45 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[9-ethyl-8-(2-methylpropyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90166517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).