3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide

C28H32N8O5 — CID 18916764

IUPAC3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1ccc(OC)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c3nc(C)n(C(C(N)=O)C(C)C)c3n2)c1
InChIInChI=1S/C28H32N8O5/c1-14(2)22(24(31)37)36-15(3)32-21-25(36)33-28(41-20-13-16(23(29)30)10-11-19(20)39-6)34-26(21)40-18-9-7-8-17(12-18)27(38)35(4)5/h7-14,22H,1-6H3,(H3,29,30)(H2,31,37)
InChIKeyJQKFXFRAKQSCHG-UHFFFAOYSA-N
MW560.62 g/mol
LogP3.40
Rot. Bonds10

About 3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide

3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide (PubChem CID 18916764) has the molecular formula C28H32N8O5 and a molecular weight of 560.62 g/mol. Its IUPAC name is 3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide
PubChem CID18916764
Molecular FormulaC28H32N8O5
Molecular Weight560.62 g/mol
Exact Mass560.25
IUPAC Name3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1ccc(OC)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c3nc(C)n(C(C(N)=O)C(C)C)c3n2)c1
InChIInChI=1S/C28H32N8O5/c1-14(2)22(24(31)37)36-15(3)32-21-25(36)33-28(41-20-13-16(23(29)30)10-11-19(20)39-6)34-26(21)40-18-9-7-8-17(12-18)27(38)35(4)5/h7-14,22H,1-6H3,(H3,29,30)(H2,31,37)
InChIKeyJQKFXFRAKQSCHG-UHFFFAOYSA-N
XLogP3.40
TPSA184.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide (CID 18916764) is 3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide is [H]/N=C(\N)c1ccc(OC)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c3nc(C)n(C(C(N)=O)C(C)C)c3n2)c1.
What is the InChIKey of 3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide?
The InChIKey is JQKFXFRAKQSCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O5/c1-14(2)22(24(31)37)36-15(3)32-21-25(36)33-28(41-20-13-16(23(29)30)10-11-19(20)39-6)34-26(21)40-18-9-7-8-17(12-18)27(38)35(4)5/h7-14,22H,1-6H3,(H3,29,30)(H2,31,37).
What are the key properties of 3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide?
3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide has a molecular weight of 560.62 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide is sourced from PubChem (CID 18916764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).