3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C22H25N7O4 — CID 23585272

IUPAC3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1cc(Nc2nc(NC3C4C=CC(C4)C3C(N)=O)c3[nH]cnc3n2)cc(OC)c1OC
InChIInChI=1S/C22H25N7O4/c1-31-13-7-12(8-14(32-2)18(13)33-3)26-22-28-20-17(24-9-25-20)21(29-22)27-16-11-5-4-10(6-11)15(16)19(23)30/h4-5,7-11,15-16H,6H2,1-3H3,(H2,23,30)(H3,24,25,26,27,28,29)
InChIKeyNDUGGMXIZKDJRM-UHFFFAOYSA-N
MW451.49 g/mol
LogP2.21
Rot. Bonds8

About 3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 23585272) has the molecular formula C22H25N7O4 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID23585272
Molecular FormulaC22H25N7O4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC Name3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1cc(Nc2nc(NC3C4C=CC(C4)C3C(N)=O)c3[nH]cnc3n2)cc(OC)c1OC
InChIInChI=1S/C22H25N7O4/c1-31-13-7-12(8-14(32-2)18(13)33-3)26-22-28-20-17(24-9-25-20)21(29-22)27-16-11-5-4-10(6-11)15(16)19(23)30/h4-5,7-11,15-16H,6H2,1-3H3,(H2,23,30)(H3,24,25,26,27,28,29)
InChIKeyNDUGGMXIZKDJRM-UHFFFAOYSA-N
XLogP2.21
TPSA149.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 23585272) is 3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1cc(Nc2nc(NC3C4C=CC(C4)C3C(N)=O)c3[nH]cnc3n2)cc(OC)c1OC.
What is the InChIKey of 3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is NDUGGMXIZKDJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4/c1-31-13-7-12(8-14(32-2)18(13)33-3)26-22-28-20-17(24-9-25-20)21(29-22)27-16-11-5-4-10(6-11)15(16)19(23)30/h4-5,7-11,15-16H,6H2,1-3H3,(H2,23,30)(H3,24,25,26,27,28,29).
What are the key properties of 3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 451.49 g/mol, XLogP of 2.21, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 23585272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).