2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid

C26H26BrN5O3 — CID 53321741

IUPAC2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(Oc3cccc(Br)c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H26BrN5O3/c27-20-7-4-8-21(13-20)35-25-23-24(32(16-29-23)15-22(33)34)30-26(31-25)28-14-17-9-11-19(12-10-17)18-5-2-1-3-6-18/h4,7-13,16,18H,1-3,5-6,14-15H2,(H,33,34)(H,28,30,31)
InChIKeyOPWNDQJPANBNFR-UHFFFAOYSA-N
MW536.43 g/mol
LogP6.13
Rot. Bonds8

About 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid

2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid (PubChem CID 53321741) has the molecular formula C26H26BrN5O3 and a molecular weight of 536.43 g/mol. Its IUPAC name is 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid
PubChem CID53321741
Molecular FormulaC26H26BrN5O3
Molecular Weight536.43 g/mol
Exact Mass535.12
IUPAC Name2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(Oc3cccc(Br)c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H26BrN5O3/c27-20-7-4-8-21(13-20)35-25-23-24(32(16-29-23)15-22(33)34)30-26(31-25)28-14-17-9-11-19(12-10-17)18-5-2-1-3-6-18/h4,7-13,16,18H,1-3,5-6,14-15H2,(H,33,34)(H,28,30,31)
InChIKeyOPWNDQJPANBNFR-UHFFFAOYSA-N
XLogP6.13
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid (CID 53321741) is 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(Oc3cccc(Br)c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid?
The InChIKey is OPWNDQJPANBNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5O3/c27-20-7-4-8-21(13-20)35-25-23-24(32(16-29-23)15-22(33)34)30-26(31-25)28-14-17-9-11-19(12-10-17)18-5-2-1-3-6-18/h4,7-13,16,18H,1-3,5-6,14-15H2,(H,33,34)(H,28,30,31).
What are the key properties of 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid?
2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid has a molecular weight of 536.43 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid is sourced from PubChem (CID 53321741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).