2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid

C23H30N6O4 — CID 53324423

IUPAC2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid
SMILESCCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C23H30N6O4/c1-5-6-10-13-29(22(32)33-23(2,3)4)21-26-19(25-16-11-8-7-9-12-16)18-20(27-21)28(15-24-18)14-17(30)31/h7-9,11-12,15H,5-6,10,13-14H2,1-4H3,(H,30,31)(H,25,26,27)
InChIKeyNKBCPSNZLLNTOP-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.59
Rot. Bonds9

About 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid

2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid (PubChem CID 53324423) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid
PubChem CID53324423
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid
SMILESCCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C23H30N6O4/c1-5-6-10-13-29(22(32)33-23(2,3)4)21-26-19(25-16-11-8-7-9-12-16)18-20(27-21)28(15-24-18)14-17(30)31/h7-9,11-12,15H,5-6,10,13-14H2,1-4H3,(H,30,31)(H,25,26,27)
InChIKeyNKBCPSNZLLNTOP-UHFFFAOYSA-N
XLogP4.59
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid (CID 53324423) is 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid is CCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid?
The InChIKey is NKBCPSNZLLNTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-5-6-10-13-29(22(32)33-23(2,3)4)21-26-19(25-16-11-8-7-9-12-16)18-20(27-21)28(15-24-18)14-17(30)31/h7-9,11-12,15H,5-6,10,13-14H2,1-4H3,(H,30,31)(H,25,26,27).
What are the key properties of 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid?
2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid has a molecular weight of 454.53 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid is sourced from PubChem (CID 53324423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).