6-amino-7-(4-cyclopropyloxyphenyl)-9-[(2E,4E,9E)-11-(dimethylamino)-8-oxoundeca-2,4,9-trien-3-yl]purin-8-one

C27H32N6O3 — CID 163889522

IUPAC6-amino-7-(4-cyclopropyloxyphenyl)-9-[(2E,4E,9E)-11-(dimethylamino)-8-oxoundeca-2,4,9-trien-3-yl]purin-8-one
SMILESC/C=C(\C=C\CCC(=O)/C=C/CN(C)C)n1c(=O)n(-c2ccc(OC3CC3)cc2)c2c(N)ncnc21
InChIInChI=1S/C27H32N6O3/c1-4-19(8-5-6-9-21(34)10-7-17-31(2)3)33-26-24(25(28)29-18-30-26)32(27(33)35)20-11-13-22(14-12-20)36-23-15-16-23/h4-5,7-8,10-14,18,23H,6,9,15-17H2,1-3H3,(H2,28,29,30)/b8-5+,10-7+,19-4+
InChIKeyQAJILTMYWWHCLT-ODTBDLAPSA-N
MW488.59 g/mol
LogP3.59
Rot. Bonds11

About 6-amino-7-(4-cyclopropyloxyphenyl)-9-[(2E,4E,9E)-11-(dimethylamino)-8-oxoundeca-2,4,9-trien-3-yl]purin-8-one

6-amino-7-(4-cyclopropyloxyphenyl)-9-[(2E,4E,9E)-11-(dimethylamino)-8-oxoundeca-2,4,9-trien-3-yl]purin-8-one (PubChem CID 163889522) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 6-amino-7-(4-cyclopropyloxyphenyl)-9-[(2E,4E,9E)-11-(dimethylamino)-8-oxoundeca-2,4,9-trien-3-yl]purin-8-one.

Molecular Properties

Compound Name6-amino-7-(4-cyclopropyloxyphenyl)-9-[(2E,4E,9E)-11-(dimethylamino)-8-oxoundeca-2,4,9-trien-3-yl]purin-8-one
PubChem CID163889522
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name6-amino-7-(4-cyclopropyloxyphenyl)-9-[(2E,4E,9E)-11-(dimethylamino)-8-oxoundeca-2,4,9-trien-3-yl]purin-8-one
SMILESC/C=C(\C=C\CCC(=O)/C=C/CN(C)C)n1c(=O)n(-c2ccc(OC3CC3)cc2)c2c(N)ncnc21
InChIInChI=1S/C27H32N6O3/c1-4-19(8-5-6-9-21(34)10-7-17-31(2)3)33-26-24(25(28)29-18-30-26)32(27(33)35)20-11-13-22(14-12-20)36-23-15-16-23/h4-5,7-8,10-14,18,23H,6,9,15-17H2,1-3H3,(H2,28,29,30)/b8-5+,10-7+,19-4+
InChIKeyQAJILTMYWWHCLT-ODTBDLAPSA-N
XLogP3.59
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(4-cyclopropyloxyphenyl)-9-[(2E,4E,9E)-11-(dimethylamino)-8-oxoundeca-2,4,9-trien-3-yl]purin-8-one?
The IUPAC name of 6-amino-7-(4-cyclopropyloxyphenyl)-9-[(2E,4E,9E)-11-(dimethylamino)-8-oxoundeca-2,4,9-trien-3-yl]purin-8-one (CID 163889522) is 6-amino-7-(4-cyclopropyloxyphenyl)-9-[(2E,4E,9E)-11-(dimethylamino)-8-oxoundeca-2,4,9-trien-3-yl]purin-8-one.
What is the SMILES notation for 6-amino-7-(4-cyclopropyloxyphenyl)-9-[(2E,4E,9E)-11-(dimethylamino)-8-oxoundeca-2,4,9-trien-3-yl]purin-8-one?
The canonical SMILES for 6-amino-7-(4-cyclopropyloxyphenyl)-9-[(2E,4E,9E)-11-(dimethylamino)-8-oxoundeca-2,4,9-trien-3-yl]purin-8-one is C/C=C(\C=C\CCC(=O)/C=C/CN(C)C)n1c(=O)n(-c2ccc(OC3CC3)cc2)c2c(N)ncnc21.
What is the InChIKey of 6-amino-7-(4-cyclopropyloxyphenyl)-9-[(2E,4E,9E)-11-(dimethylamino)-8-oxoundeca-2,4,9-trien-3-yl]purin-8-one?
The InChIKey is QAJILTMYWWHCLT-ODTBDLAPSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-4-19(8-5-6-9-21(34)10-7-17-31(2)3)33-26-24(25(28)29-18-30-26)32(27(33)35)20-11-13-22(14-12-20)36-23-15-16-23/h4-5,7-8,10-14,18,23H,6,9,15-17H2,1-3H3,(H2,28,29,30)/b8-5+,10-7+,19-4+.
What are the key properties of 6-amino-7-(4-cyclopropyloxyphenyl)-9-[(2E,4E,9E)-11-(dimethylamino)-8-oxoundeca-2,4,9-trien-3-yl]purin-8-one?
6-amino-7-(4-cyclopropyloxyphenyl)-9-[(2E,4E,9E)-11-(dimethylamino)-8-oxoundeca-2,4,9-trien-3-yl]purin-8-one has a molecular weight of 488.59 g/mol, XLogP of 3.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(4-cyclopropyloxyphenyl)-9-[(2E,4E,9E)-11-(dimethylamino)-8-oxoundeca-2,4,9-trien-3-yl]purin-8-one is sourced from PubChem (CID 163889522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).