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

C25H34N6O2 — CID 46869118

IUPAC2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid
SMILESCC(C)CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C25H34N6O2/c1-17(2)12-13-26-23-22-24(31(16-28-22)15-21(32)33)30-25(29-23)27-14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h8-11,16-17,19H,3-7,12-15H2,1-2H3,(H,32,33)(H2,26,27,29,30)
InChIKeyAHDIPWZACXRIMB-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.03
Rot. Bonds10

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

2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid (PubChem CID 46869118) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid
PubChem CID46869118
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid
SMILESCC(C)CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C25H34N6O2/c1-17(2)12-13-26-23-22-24(31(16-28-22)15-21(32)33)30-25(29-23)27-14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h8-11,16-17,19H,3-7,12-15H2,1-2H3,(H,32,33)(H2,26,27,29,30)
InChIKeyAHDIPWZACXRIMB-UHFFFAOYSA-N
XLogP5.03
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Roscovitine
CID 160355
Olomoucine
CID 4592
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CID 10137573
Bohemine
CID 2422
2-((6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl)amino)ethan-1-ol
CID 6610355
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}-2-phenylethan-1-ol
CID 6538920
2,6,9-Trisubstituted purine deriv. 18
CID 6538923
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
CID 6538924
(2S)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
CID 6538925
1-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]-3-methylpent-1-yn-3-ol
CID 6538935
(2S)-2-((9-(1-Methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-1-butanol
CID 6603989

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid (CID 46869118) is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid is CC(C)CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid?
The InChIKey is AHDIPWZACXRIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-17(2)12-13-26-23-22-24(31(16-28-22)15-21(32)33)30-25(29-23)27-14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h8-11,16-17,19H,3-7,12-15H2,1-2H3,(H,32,33)(H2,26,27,29,30).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid has a molecular weight of 450.59 g/mol, XLogP of 5.03, 10 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-(3-methylbutylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 46869118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).