9-[4-[1-(1,3-benzoxazol-6-ylmethylamino)ethenoxy]butyl]-2-methylpurin-6-amine

C20H23N7O2 — CID 145395691

IUPAC9-[4-[1-(1,3-benzoxazol-6-ylmethylamino)ethenoxy]butyl]-2-methylpurin-6-amine
SMILESC=C(NCc1ccc2ncoc2c1)OCCCCn1cnc2c(N)nc(C)nc21
InChIInChI=1S/C20H23N7O2/c1-13-25-19(21)18-20(26-13)27(11-23-18)7-3-4-8-28-14(2)22-10-15-5-6-16-17(9-15)29-12-24-16/h5-6,9,11-12,22H,2-4,7-8,10H2,1H3,(H2,21,25,26)
InChIKeyPOKGUUZTZCMXNO-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.92
Rot. Bonds9

About 9-[4-[1-(1,3-benzoxazol-6-ylmethylamino)ethenoxy]butyl]-2-methylpurin-6-amine

9-[4-[1-(1,3-benzoxazol-6-ylmethylamino)ethenoxy]butyl]-2-methylpurin-6-amine (PubChem CID 145395691) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 9-[4-[1-(1,3-benzoxazol-6-ylmethylamino)ethenoxy]butyl]-2-methylpurin-6-amine.

Molecular Properties

Compound Name9-[4-[1-(1,3-benzoxazol-6-ylmethylamino)ethenoxy]butyl]-2-methylpurin-6-amine
PubChem CID145395691
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name9-[4-[1-(1,3-benzoxazol-6-ylmethylamino)ethenoxy]butyl]-2-methylpurin-6-amine
SMILESC=C(NCc1ccc2ncoc2c1)OCCCCn1cnc2c(N)nc(C)nc21
InChIInChI=1S/C20H23N7O2/c1-13-25-19(21)18-20(26-13)27(11-23-18)7-3-4-8-28-14(2)22-10-15-5-6-16-17(9-15)29-12-24-16/h5-6,9,11-12,22H,2-4,7-8,10H2,1H3,(H2,21,25,26)
InChIKeyPOKGUUZTZCMXNO-UHFFFAOYSA-N
XLogP2.92
TPSA116.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[1-(1,3-benzoxazol-6-ylmethylamino)ethenoxy]butyl]-2-methylpurin-6-amine?
The IUPAC name of 9-[4-[1-(1,3-benzoxazol-6-ylmethylamino)ethenoxy]butyl]-2-methylpurin-6-amine (CID 145395691) is 9-[4-[1-(1,3-benzoxazol-6-ylmethylamino)ethenoxy]butyl]-2-methylpurin-6-amine.
What is the SMILES notation for 9-[4-[1-(1,3-benzoxazol-6-ylmethylamino)ethenoxy]butyl]-2-methylpurin-6-amine?
The canonical SMILES for 9-[4-[1-(1,3-benzoxazol-6-ylmethylamino)ethenoxy]butyl]-2-methylpurin-6-amine is C=C(NCc1ccc2ncoc2c1)OCCCCn1cnc2c(N)nc(C)nc21.
What is the InChIKey of 9-[4-[1-(1,3-benzoxazol-6-ylmethylamino)ethenoxy]butyl]-2-methylpurin-6-amine?
The InChIKey is POKGUUZTZCMXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-13-25-19(21)18-20(26-13)27(11-23-18)7-3-4-8-28-14(2)22-10-15-5-6-16-17(9-15)29-12-24-16/h5-6,9,11-12,22H,2-4,7-8,10H2,1H3,(H2,21,25,26).
What are the key properties of 9-[4-[1-(1,3-benzoxazol-6-ylmethylamino)ethenoxy]butyl]-2-methylpurin-6-amine?
9-[4-[1-(1,3-benzoxazol-6-ylmethylamino)ethenoxy]butyl]-2-methylpurin-6-amine has a molecular weight of 393.45 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[1-(1,3-benzoxazol-6-ylmethylamino)ethenoxy]butyl]-2-methylpurin-6-amine is sourced from PubChem (CID 145395691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).