(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-cyclopropylprop-2-enamide

C30H29N7O3 — CID 121404726

IUPAC(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-cyclopropylprop-2-enamide
SMILESN#C/C(=C\C1CC1)C(=O)NC1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C30H29N7O3/c31-17-20(16-19-6-7-19)29(38)35-21-8-10-23(11-9-21)37-28-26(27(32)33-18-34-28)36(30(37)39)22-12-14-25(15-13-22)40-24-4-2-1-3-5-24/h1-5,12-16,18-19,21,23H,6-11H2,(H,35,38)(H2,32,33,34)/b20-16+
InChIKeyOLXYSYWPJXMBCE-CAPFRKAQSA-N
MW535.61 g/mol
LogP4.42
Rot. Bonds7

About (E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-cyclopropylprop-2-enamide

(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-cyclopropylprop-2-enamide (PubChem CID 121404726) has the molecular formula C30H29N7O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is (E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-cyclopropylprop-2-enamide
PubChem CID121404726
Molecular FormulaC30H29N7O3
Molecular Weight535.61 g/mol
Exact Mass535.23
IUPAC Name(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-cyclopropylprop-2-enamide
SMILESN#C/C(=C\C1CC1)C(=O)NC1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C30H29N7O3/c31-17-20(16-19-6-7-19)29(38)35-21-8-10-23(11-9-21)37-28-26(27(32)33-18-34-28)36(30(37)39)22-12-14-25(15-13-22)40-24-4-2-1-3-5-24/h1-5,12-16,18-19,21,23H,6-11H2,(H,35,38)(H2,32,33,34)/b20-16+
InChIKeyOLXYSYWPJXMBCE-CAPFRKAQSA-N
XLogP4.42
TPSA140.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-cyclopropylprop-2-enamide?
The IUPAC name of (E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-cyclopropylprop-2-enamide (CID 121404726) is (E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-cyclopropylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-cyclopropylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-cyclopropylprop-2-enamide is N#C/C(=C\C1CC1)C(=O)NC1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of (E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-cyclopropylprop-2-enamide?
The InChIKey is OLXYSYWPJXMBCE-CAPFRKAQSA-N. The full InChI is InChI=1S/C30H29N7O3/c31-17-20(16-19-6-7-19)29(38)35-21-8-10-23(11-9-21)37-28-26(27(32)33-18-34-28)36(30(37)39)22-12-14-25(15-13-22)40-24-4-2-1-3-5-24/h1-5,12-16,18-19,21,23H,6-11H2,(H,35,38)(H2,32,33,34)/b20-16+.
What are the key properties of (E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-cyclopropylprop-2-enamide?
(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-cyclopropylprop-2-enamide has a molecular weight of 535.61 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-cyclopropylprop-2-enamide is sourced from PubChem (CID 121404726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).