4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]-N-methylbenzamide

C26H30N8O3 — CID 126580593

IUPAC4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNCCn2cnc3c(N4CCOCC4)nc(-c4ccc(OC)nc4)nc32)cc1
InChIInChI=1S/C26H30N8O3/c1-27-26(35)19-5-3-18(4-6-19)15-28-9-10-34-17-30-22-24(33-11-13-37-14-12-33)31-23(32-25(22)34)20-7-8-21(36-2)29-16-20/h3-8,16-17,28H,9-15H2,1-2H3,(H,27,35)
InChIKeyMNZVPZJKJJQINK-UHFFFAOYSA-N
MW502.58 g/mol
LogP1.88
Rot. Bonds9

About 4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]-N-methylbenzamide

4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]-N-methylbenzamide (PubChem CID 126580593) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]-N-methylbenzamide
PubChem CID126580593
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNCCn2cnc3c(N4CCOCC4)nc(-c4ccc(OC)nc4)nc32)cc1
InChIInChI=1S/C26H30N8O3/c1-27-26(35)19-5-3-18(4-6-19)15-28-9-10-34-17-30-22-24(33-11-13-37-14-12-33)31-23(32-25(22)34)20-7-8-21(36-2)29-16-20/h3-8,16-17,28H,9-15H2,1-2H3,(H,27,35)
InChIKeyMNZVPZJKJJQINK-UHFFFAOYSA-N
XLogP1.88
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]-N-methylbenzamide (CID 126580593) is 4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CNCCn2cnc3c(N4CCOCC4)nc(-c4ccc(OC)nc4)nc32)cc1.
What is the InChIKey of 4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]-N-methylbenzamide?
The InChIKey is MNZVPZJKJJQINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-27-26(35)19-5-3-18(4-6-19)15-28-9-10-34-17-30-22-24(33-11-13-37-14-12-33)31-23(32-25(22)34)20-7-8-21(36-2)29-16-20/h3-8,16-17,28H,9-15H2,1-2H3,(H,27,35).
What are the key properties of 4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]-N-methylbenzamide?
4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]-N-methylbenzamide has a molecular weight of 502.58 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 126580593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).