1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone

C12H17N7O — CID 119413297

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
SMILESCN(CC(=O)N1CC[C@@H](N)C1)c1ncnc2nc[nH]c12
InChIInChI=1S/C12H17N7O/c1-18(5-9(20)19-3-2-8(13)4-19)12-10-11(15-6-14-10)16-7-17-12/h6-8H,2-5,13H2,1H3,(H,14,15,16,17)/t8-/m1/s1
InChIKeyFHSCXXDQTOWHQF-MRVPVSSYSA-N
MW275.32 g/mol
LogP-0.65
Rot. Bonds3

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone

1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone (PubChem CID 119413297) has the molecular formula C12H17N7O and a molecular weight of 275.32 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
PubChem CID119413297
Molecular FormulaC12H17N7O
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
SMILESCN(CC(=O)N1CC[C@@H](N)C1)c1ncnc2nc[nH]c12
InChIInChI=1S/C12H17N7O/c1-18(5-9(20)19-3-2-8(13)4-19)12-10-11(15-6-14-10)16-7-17-12/h6-8H,2-5,13H2,1H3,(H,14,15,16,17)/t8-/m1/s1
InChIKeyFHSCXXDQTOWHQF-MRVPVSSYSA-N
XLogP-0.65
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone (CID 119413297) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone is CN(CC(=O)N1CC[C@@H](N)C1)c1ncnc2nc[nH]c12.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
The InChIKey is FHSCXXDQTOWHQF-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17N7O/c1-18(5-9(20)19-3-2-8(13)4-19)12-10-11(15-6-14-10)16-7-17-12/h6-8H,2-5,13H2,1H3,(H,14,15,16,17)/t8-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone has a molecular weight of 275.32 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone is sourced from PubChem (CID 119413297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).