2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid

C25H28N6O3 — CID 53317804

IUPAC2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C25H28N6O3/c32-21(33)15-31-16-28-22-23(26-14-20-7-4-12-34-20)29-25(30-24(22)31)27-13-17-8-10-19(11-9-17)18-5-2-1-3-6-18/h4,7-12,16,18H,1-3,5-6,13-15H2,(H,32,33)(H2,26,27,29,30)
InChIKeyAYYSCPOKTGEQMR-UHFFFAOYSA-N
MW460.54 g/mol
LogP4.78
Rot. Bonds9

About 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid (PubChem CID 53317804) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid
PubChem CID53317804
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C25H28N6O3/c32-21(33)15-31-16-28-22-23(26-14-20-7-4-12-34-20)29-25(30-24(22)31)27-13-17-8-10-19(11-9-17)18-5-2-1-3-6-18/h4,7-12,16,18H,1-3,5-6,13-15H2,(H,32,33)(H2,26,27,29,30)
InChIKeyAYYSCPOKTGEQMR-UHFFFAOYSA-N
XLogP4.78
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid (CID 53317804) is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid?
The InChIKey is AYYSCPOKTGEQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c32-21(33)15-31-16-28-22-23(26-14-20-7-4-12-34-20)29-25(30-24(22)31)27-13-17-8-10-19(11-9-17)18-5-2-1-3-6-18/h4,7-12,16,18H,1-3,5-6,13-15H2,(H,32,33)(H2,26,27,29,30).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid has a molecular weight of 460.54 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 53317804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).