[3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol

C29H34N6O2 — CID 25070555

IUPAC[3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(N3CCOCC3)c3ncn(CC4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIInChI=1S/C29H34N6O2/c36-20-24-7-4-8-25(17-24)27-31-28(34-13-15-37-16-14-34)26-29(32-27)35(21-30-26)19-23-9-11-33(12-10-23)18-22-5-2-1-3-6-22/h1-8,17,21,23,36H,9-16,18-20H2
InChIKeyOMHJCIKDJWLJRR-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.73
Rot. Bonds7

About [3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol

[3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol (PubChem CID 25070555) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is [3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
PubChem CID25070555
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name[3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(N3CCOCC3)c3ncn(CC4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIInChI=1S/C29H34N6O2/c36-20-24-7-4-8-25(17-24)27-31-28(34-13-15-37-16-14-34)26-29(32-27)35(21-30-26)19-23-9-11-33(12-10-23)18-22-5-2-1-3-6-22/h1-8,17,21,23,36H,9-16,18-20H2
InChIKeyOMHJCIKDJWLJRR-UHFFFAOYSA-N
XLogP3.73
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The IUPAC name of [3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol (CID 25070555) is [3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol.
What is the SMILES notation for [3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The canonical SMILES for [3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol is OCc1cccc(-c2nc(N3CCOCC3)c3ncn(CC4CCN(Cc5ccccc5)CC4)c3n2)c1.
What is the InChIKey of [3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The InChIKey is OMHJCIKDJWLJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c36-20-24-7-4-8-25(17-24)27-31-28(34-13-15-37-16-14-34)26-29(32-27)35(21-30-26)19-23-9-11-33(12-10-23)18-22-5-2-1-3-6-22/h1-8,17,21,23,36H,9-16,18-20H2.
What are the key properties of [3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
[3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol has a molecular weight of 498.63 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol is sourced from PubChem (CID 25070555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).