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

C26H30N6O3 — CID 53317805

IUPAC2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid
SMILESCN(Cc1ccco1)c1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C26H30N6O3/c1-31(15-21-8-5-13-35-21)24-23-25(32(17-28-23)16-22(33)34)30-26(29-24)27-14-18-9-11-20(12-10-18)19-6-3-2-4-7-19/h5,8-13,17,19H,2-4,6-7,14-16H2,1H3,(H,33,34)(H,27,29,30)
InChIKeyONSFKZUMGLNJOY-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.80
Rot. Bonds9

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

2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid (PubChem CID 53317805) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid
PubChem CID53317805
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid
SMILESCN(Cc1ccco1)c1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C26H30N6O3/c1-31(15-21-8-5-13-35-21)24-23-25(32(17-28-23)16-22(33)34)30-26(29-24)27-14-18-9-11-20(12-10-18)19-6-3-2-4-7-19/h5,8-13,17,19H,2-4,6-7,14-16H2,1H3,(H,33,34)(H,27,29,30)
InChIKeyONSFKZUMGLNJOY-UHFFFAOYSA-N
XLogP4.80
TPSA109.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
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-ylmethyl(methyl)amino]purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid (CID 53317805) is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid is CN(Cc1ccco1)c1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid?
The InChIKey is ONSFKZUMGLNJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-31(15-21-8-5-13-35-21)24-23-25(32(17-28-23)16-22(33)34)30-26(29-24)27-14-18-9-11-20(12-10-18)19-6-3-2-4-7-19/h5,8-13,17,19H,2-4,6-7,14-16H2,1H3,(H,33,34)(H,27,29,30).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methylamino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid has a molecular weight of 474.57 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 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-ylmethyl(methyl)amino]purin-9-yl]acetic acid is sourced from PubChem (CID 53317805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).