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

C21H22N4O2 — CID 18511072

IUPAC6-(7-methoxy-1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
SMILESCOc1cccc2cc(-c3cc4nc(C5CCN(C)CC5)ncc4[nH]3)oc12
InChIInChI=1S/C21H22N4O2/c1-25-8-6-13(7-9-25)21-22-12-17-15(24-21)11-16(23-17)19-10-14-4-3-5-18(26-2)20(14)27-19/h3-5,10-13,23H,6-9H2,1-2H3
InChIKeyADKSTLKOHFBHGQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.19
Rot. Bonds3

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

6-(7-methoxy-1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine (PubChem CID 18511072) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 6-(7-methoxy-1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name6-(7-methoxy-1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
PubChem CID18511072
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name6-(7-methoxy-1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
SMILESCOc1cccc2cc(-c3cc4nc(C5CCN(C)CC5)ncc4[nH]3)oc12
InChIInChI=1S/C21H22N4O2/c1-25-8-6-13(7-9-25)21-22-12-17-15(24-21)11-16(23-17)19-10-14-4-3-5-18(26-2)20(14)27-19/h3-5,10-13,23H,6-9H2,1-2H3
InChIKeyADKSTLKOHFBHGQ-UHFFFAOYSA-N
XLogP4.19
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(7-methoxy-1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 6-(7-methoxy-1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine (CID 18511072) is 6-(7-methoxy-1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 6-(7-methoxy-1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 6-(7-methoxy-1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine is COc1cccc2cc(-c3cc4nc(C5CCN(C)CC5)ncc4[nH]3)oc12.
What is the InChIKey of 6-(7-methoxy-1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine?
The InChIKey is ADKSTLKOHFBHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-25-8-6-13(7-9-25)21-22-12-17-15(24-21)11-16(23-17)19-10-14-4-3-5-18(26-2)20(14)27-19/h3-5,10-13,23H,6-9H2,1-2H3.
What are the key properties of 6-(7-methoxy-1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine?
6-(7-methoxy-1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 362.43 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-methoxy-1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 18511072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).