1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one

C12H16N6O — CID 133366498

IUPAC1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Nc2ncnc3nc[nH]c23)C1
InChIInChI=1S/C12H16N6O/c1-2-9(19)18-4-3-8(5-18)17-12-10-11(14-6-13-10)15-7-16-12/h6-8H,2-5H2,1H3,(H2,13,14,15,16,17)
InChIKeyOXLREUVLTHWIPM-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.78
Rot. Bonds3

About 1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one

1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one (PubChem CID 133366498) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one
PubChem CID133366498
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Nc2ncnc3nc[nH]c23)C1
InChIInChI=1S/C12H16N6O/c1-2-9(19)18-4-3-8(5-18)17-12-10-11(14-6-13-10)15-7-16-12/h6-8H,2-5H2,1H3,(H2,13,14,15,16,17)
InChIKeyOXLREUVLTHWIPM-UHFFFAOYSA-N
XLogP0.78
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one (CID 133366498) is 1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(Nc2ncnc3nc[nH]c23)C1.
What is the InChIKey of 1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one?
The InChIKey is OXLREUVLTHWIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-2-9(19)18-4-3-8(5-18)17-12-10-11(14-6-13-10)15-7-16-12/h6-8H,2-5H2,1H3,(H2,13,14,15,16,17).
What are the key properties of 1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one?
1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one has a molecular weight of 260.30 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 133366498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).