3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one

C16H17N7O2 — CID 138034357

IUPAC3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one
SMILESNc1ncnc2c1ncn2CCC(=O)N1CC(Oc2ccncc2)C1
InChIInChI=1S/C16H17N7O2/c17-15-14-16(20-9-19-15)22(10-21-14)6-3-13(24)23-7-12(8-23)25-11-1-4-18-5-2-11/h1-2,4-5,9-10,12H,3,6-8H2,(H2,17,19,20)
InChIKeyMGLYBUBWWUWRBR-UHFFFAOYSA-N
MW339.36 g/mol
LogP0.48
Rot. Bonds5

About 3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one

3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one (PubChem CID 138034357) has the molecular formula C16H17N7O2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one
PubChem CID138034357
Molecular FormulaC16H17N7O2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Name3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one
SMILESNc1ncnc2c1ncn2CCC(=O)N1CC(Oc2ccncc2)C1
InChIInChI=1S/C16H17N7O2/c17-15-14-16(20-9-19-15)22(10-21-14)6-3-13(24)23-7-12(8-23)25-11-1-4-18-5-2-11/h1-2,4-5,9-10,12H,3,6-8H2,(H2,17,19,20)
InChIKeyMGLYBUBWWUWRBR-UHFFFAOYSA-N
XLogP0.48
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one
CID 166402055
1-[3-(6-aminopurin-9-yl)propanoyl]-N-pyridin-2-ylpiperidine-3-carboxamide
CID 136553335
3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one
CID 138058322
2-phenoxy-1-(3-pyridin-4-yloxyazetidin-1-yl)ethanone
CID 154884068
11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate
CID 101017253
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
N-(2-aminoethyl)-3-(6-aminopurin-9-yl)propanamide
CID 2755806
9-nonylpurin-6-amine
CID 3816519
9-(10-bromodecyl)purin-6-amine
CID 10831944
4-(6-aminopurin-9-yl)-2-methylbutan-2-ol
CID 79360393
6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate
CID 171061856
3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one
CID 155969086

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one?
The IUPAC name of 3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one (CID 138034357) is 3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one?
The canonical SMILES for 3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one is Nc1ncnc2c1ncn2CCC(=O)N1CC(Oc2ccncc2)C1.
What is the InChIKey of 3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one?
The InChIKey is MGLYBUBWWUWRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2/c17-15-14-16(20-9-19-15)22(10-21-14)6-3-13(24)23-7-12(8-23)25-11-1-4-18-5-2-11/h1-2,4-5,9-10,12H,3,6-8H2,(H2,17,19,20).
What are the key properties of 3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one?
3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one has a molecular weight of 339.36 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one is sourced from PubChem (CID 138034357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).