3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one

C15H18F2N6O — CID 138058322

IUPAC3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one
SMILESNc1ncnc2c1ncn2CCC(=O)N1CCCC2(C1)CC2(F)F
InChIInChI=1S/C15H18F2N6O/c16-15(17)6-14(15)3-1-4-22(7-14)10(24)2-5-23-9-21-11-12(18)19-8-20-13(11)23/h8-9H,1-7H2,(H2,18,19,20)
InChIKeySKEKXRSXSZGKEG-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.45
Rot. Bonds3

About 3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one

3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one (PubChem CID 138058322) has the molecular formula C15H18F2N6O and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one
PubChem CID138058322
Molecular FormulaC15H18F2N6O
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Name3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one
SMILESNc1ncnc2c1ncn2CCC(=O)N1CCCC2(C1)CC2(F)F
InChIInChI=1S/C15H18F2N6O/c16-15(17)6-14(15)3-1-4-22(7-14)10(24)2-5-23-9-21-11-12(18)19-8-20-13(11)23/h8-9H,1-7H2,(H2,18,19,20)
InChIKeySKEKXRSXSZGKEG-UHFFFAOYSA-N
XLogP1.45
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one with MolForge

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Related Compounds

1-[3-(6-aminopurin-9-yl)propanoyl]-N-pyridin-2-ylpiperidine-3-carboxamide
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CID 14258026
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Frequently Asked Questions

What is the IUPAC name of 3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one?
The IUPAC name of 3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one (CID 138058322) is 3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one.
What is the SMILES notation for 3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one?
The canonical SMILES for 3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one is Nc1ncnc2c1ncn2CCC(=O)N1CCCC2(C1)CC2(F)F.
What is the InChIKey of 3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one?
The InChIKey is SKEKXRSXSZGKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N6O/c16-15(17)6-14(15)3-1-4-22(7-14)10(24)2-5-23-9-21-11-12(18)19-8-20-13(11)23/h8-9H,1-7H2,(H2,18,19,20).
What are the key properties of 3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one?
3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one has a molecular weight of 336.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one is sourced from PubChem (CID 138058322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).