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

C25H32N6O2 — CID 53317806

IUPAC2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(NC3CCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C25H32N6O2/c32-21(33)15-31-16-27-22-23(28-20-8-4-5-9-20)29-25(30-24(22)31)26-14-17-10-12-19(13-11-17)18-6-2-1-3-7-18/h10-13,16,18,20H,1-9,14-15H2,(H,32,33)(H2,26,28,29,30)
InChIKeyQVVCDJZVDWVKIV-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.93
Rot. Bonds8

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

2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid (PubChem CID 53317806) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid
PubChem CID53317806
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(NC3CCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C25H32N6O2/c32-21(33)15-31-16-27-22-23(28-20-8-4-5-9-20)29-25(30-24(22)31)26-14-17-10-12-19(13-11-17)18-6-2-1-3-7-18/h10-13,16,18,20H,1-9,14-15H2,(H,32,33)(H2,26,28,29,30)
InChIKeyQVVCDJZVDWVKIV-UHFFFAOYSA-N
XLogP4.93
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid (CID 53317806) is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(NC3CCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid?
The InChIKey is QVVCDJZVDWVKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c32-21(33)15-31-16-27-22-23(28-20-8-4-5-9-20)29-25(30-24(22)31)26-14-17-10-12-19(13-11-17)18-6-2-1-3-7-18/h10-13,16,18,20H,1-9,14-15H2,(H,32,33)(H2,26,28,29,30).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid has a molecular weight of 448.57 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 53317806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).