1-[(3S)-3-(8-cyclopropyl-9-methylpurin-6-yl)oxypyrrolidin-1-yl]propan-1-one

C16H21N5O2 — CID 90166498

IUPAC1-[(3S)-3-(8-cyclopropyl-9-methylpurin-6-yl)oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(C2CC2)n3C)C1
InChIInChI=1S/C16H21N5O2/c1-3-12(22)21-7-6-11(8-21)23-16-13-15(17-9-18-16)20(2)14(19-13)10-4-5-10/h9-11H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyZKQNLXGACSUWHP-NSHDSACASA-N
MW315.38 g/mol
LogP1.63
Rot. Bonds4

About 1-[(3S)-3-(8-cyclopropyl-9-methylpurin-6-yl)oxypyrrolidin-1-yl]propan-1-one

1-[(3S)-3-(8-cyclopropyl-9-methylpurin-6-yl)oxypyrrolidin-1-yl]propan-1-one (PubChem CID 90166498) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[(3S)-3-(8-cyclopropyl-9-methylpurin-6-yl)oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(8-cyclopropyl-9-methylpurin-6-yl)oxypyrrolidin-1-yl]propan-1-one
PubChem CID90166498
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[(3S)-3-(8-cyclopropyl-9-methylpurin-6-yl)oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(C2CC2)n3C)C1
InChIInChI=1S/C16H21N5O2/c1-3-12(22)21-7-6-11(8-21)23-16-13-15(17-9-18-16)20(2)14(19-13)10-4-5-10/h9-11H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyZKQNLXGACSUWHP-NSHDSACASA-N
XLogP1.63
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(8-cyclopropyl-9-methylpurin-6-yl)oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-(8-cyclopropyl-9-methylpurin-6-yl)oxypyrrolidin-1-yl]propan-1-one (CID 90166498) is 1-[(3S)-3-(8-cyclopropyl-9-methylpurin-6-yl)oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(8-cyclopropyl-9-methylpurin-6-yl)oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-(8-cyclopropyl-9-methylpurin-6-yl)oxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Oc2ncnc3c2nc(C2CC2)n3C)C1.
What is the InChIKey of 1-[(3S)-3-(8-cyclopropyl-9-methylpurin-6-yl)oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is ZKQNLXGACSUWHP-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-12(22)21-7-6-11(8-21)23-16-13-15(17-9-18-16)20(2)14(19-13)10-4-5-10/h9-11H,3-8H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-(8-cyclopropyl-9-methylpurin-6-yl)oxypyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-(8-cyclopropyl-9-methylpurin-6-yl)oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 315.38 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(8-cyclopropyl-9-methylpurin-6-yl)oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90166498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).