5-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]pyridine-3-carbaldehyde

C27H29N7O2 — CID 25070883

IUPAC5-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]pyridine-3-carbaldehyde
SMILESO=Cc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIInChI=1S/C27H29N7O2/c35-18-21-14-22(16-28-15-21)25-30-26(33-10-12-36-13-11-33)24-27(31-25)34(19-29-24)23-6-8-32(9-7-23)17-20-4-2-1-3-5-20/h1-5,14-16,18-19,23H,6-13,17H2
InChIKeyFVYNKFAGXLTARL-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.37
Rot. Bonds6

About 5-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]pyridine-3-carbaldehyde

5-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]pyridine-3-carbaldehyde (PubChem CID 25070883) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 5-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]pyridine-3-carbaldehyde
PubChem CID25070883
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name5-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]pyridine-3-carbaldehyde
SMILESO=Cc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIInChI=1S/C27H29N7O2/c35-18-21-14-22(16-28-15-21)25-30-26(33-10-12-36-13-11-33)24-27(31-25)34(19-29-24)23-6-8-32(9-7-23)17-20-4-2-1-3-5-20/h1-5,14-16,18-19,23H,6-13,17H2
InChIKeyFVYNKFAGXLTARL-UHFFFAOYSA-N
XLogP3.37
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]pyridine-3-carbaldehyde?
The IUPAC name of 5-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]pyridine-3-carbaldehyde (CID 25070883) is 5-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for 5-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]pyridine-3-carbaldehyde?
The canonical SMILES for 5-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]pyridine-3-carbaldehyde is O=Cc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)c1.
What is the InChIKey of 5-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]pyridine-3-carbaldehyde?
The InChIKey is FVYNKFAGXLTARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c35-18-21-14-22(16-28-15-21)25-30-26(33-10-12-36-13-11-33)24-27(31-25)34(19-29-24)23-6-8-32(9-7-23)17-20-4-2-1-3-5-20/h1-5,14-16,18-19,23H,6-13,17H2.
What are the key properties of 5-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]pyridine-3-carbaldehyde?
5-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]pyridine-3-carbaldehyde has a molecular weight of 483.58 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 25070883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).