6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium

C21H23N4O2+ — CID 123997818

IUPAC6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium
SMILESCOc1cccc2cc(-c3cc4nc(C5CCNC(C)C5)[nH+]cc4[nH]3)oc12
InChIInChI=1S/C21H22N4O2/c1-12-8-14(6-7-22-12)21-23-11-17-15(25-21)10-16(24-17)19-9-13-4-3-5-18(26-2)20(13)27-19/h3-5,9-12,14,22,24H,6-8H2,1-2H3/p+1
InChIKeyWPHPRSFXOVHPRC-UHFFFAOYSA-O
MW363.44 g/mol
LogP3.65
Rot. Bonds3

About 6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium

6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium (PubChem CID 123997818) has the molecular formula C21H23N4O2+ and a molecular weight of 363.44 g/mol. Its IUPAC name is 6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium.

Molecular Properties

Compound Name6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium
PubChem CID123997818
Molecular FormulaC21H23N4O2+
Molecular Weight363.44 g/mol
Exact Mass363.18
IUPAC Name6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium
SMILESCOc1cccc2cc(-c3cc4nc(C5CCNC(C)C5)[nH+]cc4[nH]3)oc12
InChIInChI=1S/C21H22N4O2/c1-12-8-14(6-7-22-12)21-23-11-17-15(25-21)10-16(24-17)19-9-13-4-3-5-18(26-2)20(13)27-19/h3-5,9-12,14,22,24H,6-8H2,1-2H3/p+1
InChIKeyWPHPRSFXOVHPRC-UHFFFAOYSA-O
XLogP3.65
TPSA77.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium with MolForge

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Related Compounds

[3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
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2-iodo-7-methoxy-1-benzofuran
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5-(7-methoxy-1-benzofuran-2-yl)-1,2-oxazol-3-amine
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3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one
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(2S,4R)-4-(1-benzofuran-2-yl)-2-methylpiperidine
CID 70240753
3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride
CID 47045790
2-(2,2-dimethylpropyl)-7-methoxy-1-benzofuran
CID 19075968
7-(7-methoxy-1-benzofuran-2-yl)-1,4-oxazepane
CID 82622922
3-methoxy-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]cyclobutan-1-amine
CID 104584510
2-(7-methoxy-1-benzofuran-2-yl)pyridin-4-amine
CID 115113768
4-(7-methoxy-1-benzofuran-2-yl)pyrimidin-2-amine
CID 1480563

Frequently Asked Questions

What is the IUPAC name of 6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium?
The IUPAC name of 6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium (CID 123997818) is 6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium.
What is the SMILES notation for 6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium?
The canonical SMILES for 6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium is COc1cccc2cc(-c3cc4nc(C5CCNC(C)C5)[nH+]cc4[nH]3)oc12.
What is the InChIKey of 6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium?
The InChIKey is WPHPRSFXOVHPRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N4O2/c1-12-8-14(6-7-22-12)21-23-11-17-15(25-21)10-16(24-17)19-9-13-4-3-5-18(26-2)20(13)27-19/h3-5,9-12,14,22,24H,6-8H2,1-2H3/p+1.
What are the key properties of 6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium?
6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium has a molecular weight of 363.44 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 123997818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).