[4-[6-[(1-benzylpiperidin-4-yl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol

C26H30N6O — CID 171513308

IUPAC[4-[6-[(1-benzylpiperidin-4-yl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol
SMILESCN(CC1CCN(Cc2ccccc2)CC1)c1ncnc2nc(-c3ccc(CO)cc3)[nH]c12
InChIInChI=1S/C26H30N6O/c1-31(15-20-11-13-32(14-12-20)16-19-5-3-2-4-6-19)26-23-25(27-18-28-26)30-24(29-23)22-9-7-21(17-33)8-10-22/h2-10,18,20,33H,11-17H2,1H3,(H,27,28,29,30)
InChIKeyBRILIZSIILQKKP-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.86
Rot. Bonds7

About [4-[6-[(1-benzylpiperidin-4-yl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol

[4-[6-[(1-benzylpiperidin-4-yl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol (PubChem CID 171513308) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is [4-[6-[(1-benzylpiperidin-4-yl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[6-[(1-benzylpiperidin-4-yl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol
PubChem CID171513308
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name[4-[6-[(1-benzylpiperidin-4-yl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol
SMILESCN(CC1CCN(Cc2ccccc2)CC1)c1ncnc2nc(-c3ccc(CO)cc3)[nH]c12
InChIInChI=1S/C26H30N6O/c1-31(15-20-11-13-32(14-12-20)16-19-5-3-2-4-6-19)26-23-25(27-18-28-26)30-24(29-23)22-9-7-21(17-33)8-10-22/h2-10,18,20,33H,11-17H2,1H3,(H,27,28,29,30)
InChIKeyBRILIZSIILQKKP-UHFFFAOYSA-N
XLogP3.86
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[(1-benzylpiperidin-4-yl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol?
The IUPAC name of [4-[6-[(1-benzylpiperidin-4-yl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol (CID 171513308) is [4-[6-[(1-benzylpiperidin-4-yl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol.
What is the SMILES notation for [4-[6-[(1-benzylpiperidin-4-yl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol?
The canonical SMILES for [4-[6-[(1-benzylpiperidin-4-yl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol is CN(CC1CCN(Cc2ccccc2)CC1)c1ncnc2nc(-c3ccc(CO)cc3)[nH]c12.
What is the InChIKey of [4-[6-[(1-benzylpiperidin-4-yl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol?
The InChIKey is BRILIZSIILQKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-31(15-20-11-13-32(14-12-20)16-19-5-3-2-4-6-19)26-23-25(27-18-28-26)30-24(29-23)22-9-7-21(17-33)8-10-22/h2-10,18,20,33H,11-17H2,1H3,(H,27,28,29,30).
What are the key properties of [4-[6-[(1-benzylpiperidin-4-yl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol?
[4-[6-[(1-benzylpiperidin-4-yl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol has a molecular weight of 442.57 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[(1-benzylpiperidin-4-yl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol is sourced from PubChem (CID 171513308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).