1-[3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one

C21H27N7O4 — CID 117080908

IUPAC1-[3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCOc1cc(Nc2nc(NCCCN3CCCC3=O)c3[nH]cnc3n2)cc(OC)c1OC
InChIInChI=1S/C21H27N7O4/c1-30-14-10-13(11-15(31-2)18(14)32-3)25-21-26-19(17-20(27-21)24-12-23-17)22-7-5-9-28-8-4-6-16(28)29/h10-12H,4-9H2,1-3H3,(H3,22,23,24,25,26,27)
InChIKeyRYGLKUXHUVIJDS-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.55
Rot. Bonds10

About 1-[3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117080908) has the molecular formula C21H27N7O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-[3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117080908
Molecular FormulaC21H27N7O4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name1-[3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCOc1cc(Nc2nc(NCCCN3CCCC3=O)c3[nH]cnc3n2)cc(OC)c1OC
InChIInChI=1S/C21H27N7O4/c1-30-14-10-13(11-15(31-2)18(14)32-3)25-21-26-19(17-20(27-21)24-12-23-17)22-7-5-9-28-8-4-6-16(28)29/h10-12H,4-9H2,1-3H3,(H3,22,23,24,25,26,27)
InChIKeyRYGLKUXHUVIJDS-UHFFFAOYSA-N
XLogP2.55
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 1-[3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117080908) is 1-[3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one is COc1cc(Nc2nc(NCCCN3CCCC3=O)c3[nH]cnc3n2)cc(OC)c1OC.
What is the InChIKey of 1-[3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is RYGLKUXHUVIJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4/c1-30-14-10-13(11-15(31-2)18(14)32-3)25-21-26-19(17-20(27-21)24-12-23-17)22-7-5-9-28-8-4-6-16(28)29/h10-12H,4-9H2,1-3H3,(H3,22,23,24,25,26,27).
What are the key properties of 1-[3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 441.49 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117080908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).