(3-methoxy-4-methylphenyl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone

C18H20N6O2 — CID 47054547

IUPAC(3-methoxy-4-methylphenyl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ncnc4nc[nH]c34)CC2)ccc1C
InChIInChI=1S/C18H20N6O2/c1-12-3-4-13(9-14(12)26-2)18(25)24-7-5-23(6-8-24)17-15-16(20-10-19-15)21-11-22-17/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,21,22)
InChIKeyDXQQFGNKOHNBKL-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.63
Rot. Bonds3

About (3-methoxy-4-methylphenyl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone

(3-methoxy-4-methylphenyl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone (PubChem CID 47054547) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is (3-methoxy-4-methylphenyl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxy-4-methylphenyl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone
PubChem CID47054547
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name(3-methoxy-4-methylphenyl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ncnc4nc[nH]c34)CC2)ccc1C
InChIInChI=1S/C18H20N6O2/c1-12-3-4-13(9-14(12)26-2)18(25)24-7-5-23(6-8-24)17-15-16(20-10-19-15)21-11-22-17/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,21,22)
InChIKeyDXQQFGNKOHNBKL-UHFFFAOYSA-N
XLogP1.63
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-methylphenyl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-methoxy-4-methylphenyl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone (CID 47054547) is (3-methoxy-4-methylphenyl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-methoxy-4-methylphenyl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-methoxy-4-methylphenyl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(c3ncnc4nc[nH]c34)CC2)ccc1C.
What is the InChIKey of (3-methoxy-4-methylphenyl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone?
The InChIKey is DXQQFGNKOHNBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-12-3-4-13(9-14(12)26-2)18(25)24-7-5-23(6-8-24)17-15-16(20-10-19-15)21-11-22-17/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,21,22).
What are the key properties of (3-methoxy-4-methylphenyl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone?
(3-methoxy-4-methylphenyl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone has a molecular weight of 352.40 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-methylphenyl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 47054547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).