2-methyl-9-[(1-methylpiperidin-4-yl)methyl]-N,8-diphenylpurin-6-amine

C25H28N6 — CID 6605218

IUPAC2-methyl-9-[(1-methylpiperidin-4-yl)methyl]-N,8-diphenylpurin-6-amine
SMILESCc1nc(Nc2ccccc2)c2nc(-c3ccccc3)n(CC3CCN(C)CC3)c2n1
InChIInChI=1S/C25H28N6/c1-18-26-23(28-21-11-7-4-8-12-21)22-25(27-18)31(17-19-13-15-30(2)16-14-19)24(29-22)20-9-5-3-6-10-20/h3-12,19H,13-17H2,1-2H3,(H,26,27,28)
InChIKeyBBEPSSMYQDRPJW-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.89
Rot. Bonds5

About 2-methyl-9-[(1-methylpiperidin-4-yl)methyl]-N,8-diphenylpurin-6-amine

2-methyl-9-[(1-methylpiperidin-4-yl)methyl]-N,8-diphenylpurin-6-amine (PubChem CID 6605218) has the molecular formula C25H28N6 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-methyl-9-[(1-methylpiperidin-4-yl)methyl]-N,8-diphenylpurin-6-amine.

Molecular Properties

Compound Name2-methyl-9-[(1-methylpiperidin-4-yl)methyl]-N,8-diphenylpurin-6-amine
PubChem CID6605218
Molecular FormulaC25H28N6
Molecular Weight412.54 g/mol
Exact Mass412.24
IUPAC Name2-methyl-9-[(1-methylpiperidin-4-yl)methyl]-N,8-diphenylpurin-6-amine
SMILESCc1nc(Nc2ccccc2)c2nc(-c3ccccc3)n(CC3CCN(C)CC3)c2n1
InChIInChI=1S/C25H28N6/c1-18-26-23(28-21-11-7-4-8-12-21)22-25(27-18)31(17-19-13-15-30(2)16-14-19)24(29-22)20-9-5-3-6-10-20/h3-12,19H,13-17H2,1-2H3,(H,26,27,28)
InChIKeyBBEPSSMYQDRPJW-UHFFFAOYSA-N
XLogP4.89
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-[(1-methylpiperidin-4-yl)methyl]-N,8-diphenylpurin-6-amine?
The IUPAC name of 2-methyl-9-[(1-methylpiperidin-4-yl)methyl]-N,8-diphenylpurin-6-amine (CID 6605218) is 2-methyl-9-[(1-methylpiperidin-4-yl)methyl]-N,8-diphenylpurin-6-amine.
What is the SMILES notation for 2-methyl-9-[(1-methylpiperidin-4-yl)methyl]-N,8-diphenylpurin-6-amine?
The canonical SMILES for 2-methyl-9-[(1-methylpiperidin-4-yl)methyl]-N,8-diphenylpurin-6-amine is Cc1nc(Nc2ccccc2)c2nc(-c3ccccc3)n(CC3CCN(C)CC3)c2n1.
What is the InChIKey of 2-methyl-9-[(1-methylpiperidin-4-yl)methyl]-N,8-diphenylpurin-6-amine?
The InChIKey is BBEPSSMYQDRPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6/c1-18-26-23(28-21-11-7-4-8-12-21)22-25(27-18)31(17-19-13-15-30(2)16-14-19)24(29-22)20-9-5-3-6-10-20/h3-12,19H,13-17H2,1-2H3,(H,26,27,28).
What are the key properties of 2-methyl-9-[(1-methylpiperidin-4-yl)methyl]-N,8-diphenylpurin-6-amine?
2-methyl-9-[(1-methylpiperidin-4-yl)methyl]-N,8-diphenylpurin-6-amine has a molecular weight of 412.54 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[(1-methylpiperidin-4-yl)methyl]-N,8-diphenylpurin-6-amine is sourced from PubChem (CID 6605218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).