7,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-purin-6-one

C18H26N6O — CID 134814179

IUPAC7,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-purin-6-one
SMILESCC1=NC2NC(CCc3cccc(N4CCCC4)n3)NC(=O)C2N1C
InChIInChI=1S/C18H26N6O/c1-12-19-17-16(23(12)2)18(25)22-14(21-17)9-8-13-6-5-7-15(20-13)24-10-3-4-11-24/h5-7,14,16-17,21H,3-4,8-11H2,1-2H3,(H,22,25)
InChIKeyNFRVEJMWXBRTGL-UHFFFAOYSA-N
MW342.45 g/mol
LogP0.72
Rot. Bonds4

About 7,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-purin-6-one

7,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-purin-6-one (PubChem CID 134814179) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 7,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-purin-6-one.

Molecular Properties

Compound Name7,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-purin-6-one
PubChem CID134814179
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name7,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-purin-6-one
SMILESCC1=NC2NC(CCc3cccc(N4CCCC4)n3)NC(=O)C2N1C
InChIInChI=1S/C18H26N6O/c1-12-19-17-16(23(12)2)18(25)22-14(21-17)9-8-13-6-5-7-15(20-13)24-10-3-4-11-24/h5-7,14,16-17,21H,3-4,8-11H2,1-2H3,(H,22,25)
InChIKeyNFRVEJMWXBRTGL-UHFFFAOYSA-N
XLogP0.72
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-purin-6-one?
The IUPAC name of 7,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-purin-6-one (CID 134814179) is 7,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-purin-6-one.
What is the SMILES notation for 7,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-purin-6-one?
The canonical SMILES for 7,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-purin-6-one is CC1=NC2NC(CCc3cccc(N4CCCC4)n3)NC(=O)C2N1C.
What is the InChIKey of 7,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-purin-6-one?
The InChIKey is NFRVEJMWXBRTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-12-19-17-16(23(12)2)18(25)22-14(21-17)9-8-13-6-5-7-15(20-13)24-10-3-4-11-24/h5-7,14,16-17,21H,3-4,8-11H2,1-2H3,(H,22,25).
What are the key properties of 7,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-purin-6-one?
7,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-purin-6-one has a molecular weight of 342.45 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-purin-6-one is sourced from PubChem (CID 134814179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).