2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid

C26H27N5O3 — CID 53317809

IUPAC2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(Oc3ccccc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H27N5O3/c32-22(33)16-31-17-28-23-24(31)29-26(30-25(23)34-21-9-5-2-6-10-21)27-15-18-11-13-20(14-12-18)19-7-3-1-4-8-19/h2,5-6,9-14,17,19H,1,3-4,7-8,15-16H2,(H,32,33)(H,27,29,30)
InChIKeyYVMAGEAAZACORV-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.36
Rot. Bonds8

About 2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid (PubChem CID 53317809) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid
PubChem CID53317809
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(Oc3ccccc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H27N5O3/c32-22(33)16-31-17-28-23-24(31)29-26(30-25(23)34-21-9-5-2-6-10-21)27-15-18-11-13-20(14-12-18)19-7-3-1-4-8-19/h2,5-6,9-14,17,19H,1,3-4,7-8,15-16H2,(H,32,33)(H,27,29,30)
InChIKeyYVMAGEAAZACORV-UHFFFAOYSA-N
XLogP5.36
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid (CID 53317809) is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid is O=C(O)Cn1cnc2c(Oc3ccccc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid?
The InChIKey is YVMAGEAAZACORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c32-22(33)16-31-17-28-23-24(31)29-26(30-25(23)34-21-9-5-2-6-10-21)27-15-18-11-13-20(14-12-18)19-7-3-1-4-8-19/h2,5-6,9-14,17,19H,1,3-4,7-8,15-16H2,(H,32,33)(H,27,29,30).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid has a molecular weight of 457.53 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid is sourced from PubChem (CID 53317809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).