9-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-morpholin-4-ylphenyl)purin-6-amine

C31H36N6O3 — CID 58962690

IUPAC9-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-morpholin-4-ylphenyl)purin-6-amine
SMILESCC1(C)Cc2cccc(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)c2O1
InChIInChI=1S/C31H36N6O3/c1-31(2)19-21-7-6-10-25(27(21)40-31)39-30-34-28(26-29(35-30)37(20-32-26)24-8-4-3-5-9-24)33-22-11-13-23(14-12-22)36-15-17-38-18-16-36/h6-7,10-14,20,24H,3-5,8-9,15-19H2,1-2H3,(H,33,34,35)
InChIKeyLZGSCRYOYCUJGC-UHFFFAOYSA-N
MW540.67 g/mol
LogP6.42
Rot. Bonds6

About 9-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-morpholin-4-ylphenyl)purin-6-amine

9-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-morpholin-4-ylphenyl)purin-6-amine (PubChem CID 58962690) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is 9-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-morpholin-4-ylphenyl)purin-6-amine.

Molecular Properties

Compound Name9-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-morpholin-4-ylphenyl)purin-6-amine
PubChem CID58962690
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Name9-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-morpholin-4-ylphenyl)purin-6-amine
SMILESCC1(C)Cc2cccc(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)c2O1
InChIInChI=1S/C31H36N6O3/c1-31(2)19-21-7-6-10-25(27(21)40-31)39-30-34-28(26-29(35-30)37(20-32-26)24-8-4-3-5-9-24)33-22-11-13-23(14-12-22)36-15-17-38-18-16-36/h6-7,10-14,20,24H,3-5,8-9,15-19H2,1-2H3,(H,33,34,35)
InChIKeyLZGSCRYOYCUJGC-UHFFFAOYSA-N
XLogP6.42
TPSA86.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-morpholin-4-ylphenyl)purin-6-amine?
The IUPAC name of 9-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-morpholin-4-ylphenyl)purin-6-amine (CID 58962690) is 9-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-morpholin-4-ylphenyl)purin-6-amine.
What is the SMILES notation for 9-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-morpholin-4-ylphenyl)purin-6-amine?
The canonical SMILES for 9-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-morpholin-4-ylphenyl)purin-6-amine is CC1(C)Cc2cccc(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)c2O1.
What is the InChIKey of 9-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-morpholin-4-ylphenyl)purin-6-amine?
The InChIKey is LZGSCRYOYCUJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-31(2)19-21-7-6-10-25(27(21)40-31)39-30-34-28(26-29(35-30)37(20-32-26)24-8-4-3-5-9-24)33-22-11-13-23(14-12-22)36-15-17-38-18-16-36/h6-7,10-14,20,24H,3-5,8-9,15-19H2,1-2H3,(H,33,34,35).
What are the key properties of 9-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-morpholin-4-ylphenyl)purin-6-amine?
9-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-morpholin-4-ylphenyl)purin-6-amine has a molecular weight of 540.67 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-morpholin-4-ylphenyl)purin-6-amine is sourced from PubChem (CID 58962690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).