2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one

C17H17N5OS — CID 70689546

IUPAC2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one
SMILESO=C1NCC2(CCCCC2)c2sc(-c3ncnc4nc[nH]c34)cc21
InChIInChI=1S/C17H17N5OS/c23-16-10-6-11(12-13-15(21-8-19-12)22-9-20-13)24-14(10)17(7-18-16)4-2-1-3-5-17/h6,8-9H,1-5,7H2,(H,18,23)(H,19,20,21,22)
InChIKeyHCUIOFBDMFPGPK-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.03
Rot. Bonds1

About 2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one

2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one (PubChem CID 70689546) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one
PubChem CID70689546
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one
SMILESO=C1NCC2(CCCCC2)c2sc(-c3ncnc4nc[nH]c34)cc21
InChIInChI=1S/C17H17N5OS/c23-16-10-6-11(12-13-15(21-8-19-12)22-9-20-13)24-14(10)17(7-18-16)4-2-1-3-5-17/h6,8-9H,1-5,7H2,(H,18,23)(H,19,20,21,22)
InChIKeyHCUIOFBDMFPGPK-UHFFFAOYSA-N
XLogP3.03
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one?
The IUPAC name of 2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one (CID 70689546) is 2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one?
The canonical SMILES for 2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one is O=C1NCC2(CCCCC2)c2sc(-c3ncnc4nc[nH]c34)cc21.
What is the InChIKey of 2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one?
The InChIKey is HCUIOFBDMFPGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c23-16-10-6-11(12-13-15(21-8-19-12)22-9-20-13)24-14(10)17(7-18-16)4-2-1-3-5-17/h6,8-9H,1-5,7H2,(H,18,23)(H,19,20,21,22).
What are the key properties of 2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one?
2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one has a molecular weight of 339.42 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one is sourced from PubChem (CID 70689546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).