1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone

C19H22N6O — CID 102422733

IUPAC1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-n2cnc3c(N4CCN(C)CC4)nc(C)nc32)c1
InChIInChI=1S/C19H22N6O/c1-13(26)15-5-4-6-16(11-15)25-12-20-17-18(21-14(2)22-19(17)25)24-9-7-23(3)8-10-24/h4-6,11-12H,7-10H2,1-3H3
InChIKeyRXSQGEMRDGTQAA-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.08
Rot. Bonds3

About 1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone

1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone (PubChem CID 102422733) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone
PubChem CID102422733
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-n2cnc3c(N4CCN(C)CC4)nc(C)nc32)c1
InChIInChI=1S/C19H22N6O/c1-13(26)15-5-4-6-16(11-15)25-12-20-17-18(21-14(2)22-19(17)25)24-9-7-23(3)8-10-24/h4-6,11-12H,7-10H2,1-3H3
InChIKeyRXSQGEMRDGTQAA-UHFFFAOYSA-N
XLogP2.08
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone (CID 102422733) is 1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone is CC(=O)c1cccc(-n2cnc3c(N4CCN(C)CC4)nc(C)nc32)c1.
What is the InChIKey of 1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone?
The InChIKey is RXSQGEMRDGTQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-13(26)15-5-4-6-16(11-15)25-12-20-17-18(21-14(2)22-19(17)25)24-9-7-23(3)8-10-24/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of 1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone?
1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone has a molecular weight of 350.43 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone is sourced from PubChem (CID 102422733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).