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

C27H30N6O2 — CID 53317803

IUPAC2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(NCc3ccccc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C27H30N6O2/c34-23(35)17-33-18-30-24-25(28-15-19-7-3-1-4-8-19)31-27(32-26(24)33)29-16-20-11-13-22(14-12-20)21-9-5-2-6-10-21/h1,3-4,7-8,11-14,18,21H,2,5-6,9-10,15-17H2,(H,34,35)(H2,28,29,31,32)
InChIKeyLOBNVRXRNCKXMN-UHFFFAOYSA-N
MW470.58 g/mol
LogP5.18
Rot. Bonds9

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

2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid (PubChem CID 53317803) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid
PubChem CID53317803
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(NCc3ccccc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C27H30N6O2/c34-23(35)17-33-18-30-24-25(28-15-19-7-3-1-4-8-19)31-27(32-26(24)33)29-16-20-11-13-22(14-12-20)21-9-5-2-6-10-21/h1,3-4,7-8,11-14,18,21H,2,5-6,9-10,15-17H2,(H,34,35)(H2,28,29,31,32)
InChIKeyLOBNVRXRNCKXMN-UHFFFAOYSA-N
XLogP5.18
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid (CID 53317803) is 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(NCc3ccccc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid?
The InChIKey is LOBNVRXRNCKXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c34-23(35)17-33-18-30-24-25(28-15-19-7-3-1-4-8-19)31-27(32-26(24)33)29-16-20-11-13-22(14-12-20)21-9-5-2-6-10-21/h1,3-4,7-8,11-14,18,21H,2,5-6,9-10,15-17H2,(H,34,35)(H2,28,29,31,32).
What are the key properties of 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid?
2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid has a molecular weight of 470.58 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid is sourced from PubChem (CID 53317803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).