8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride

C25H36ClN7O3 — CID 175058647

IUPAC8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride
SMILESCl.NC(=O)CCCCCCC(O)Oc1ccc(Nc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C25H35N7O3.ClH/c26-20(33)10-6-1-2-7-11-21(34)35-19-14-12-18(13-15-19)30-25-31-23-22(27-16-28-23)24(32-25)29-17-8-4-3-5-9-17;/h12-17,21,34H,1-11H2,(H2,26,33)(H3,27,28,29,30,31,32);1H
InChIKeyMRVMBYLGTDZOIB-UHFFFAOYSA-N
MW518.06 g/mol
LogP4.79
Rot. Bonds13

About 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride

8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride (PubChem CID 175058647) has the molecular formula C25H36ClN7O3 and a molecular weight of 518.06 g/mol. Its IUPAC name is 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride.

Molecular Properties

Compound Name8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride
PubChem CID175058647
Molecular FormulaC25H36ClN7O3
Molecular Weight518.06 g/mol
Exact Mass517.26
IUPAC Name8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride
SMILESCl.NC(=O)CCCCCCC(O)Oc1ccc(Nc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C25H35N7O3.ClH/c26-20(33)10-6-1-2-7-11-21(34)35-19-14-12-18(13-15-19)30-25-31-23-22(27-16-28-23)24(32-25)29-17-8-4-3-5-9-17;/h12-17,21,34H,1-11H2,(H2,26,33)(H3,27,28,29,30,31,32);1H
InChIKeyMRVMBYLGTDZOIB-UHFFFAOYSA-N
XLogP4.79
TPSA151.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.06
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride?
The IUPAC name of 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride (CID 175058647) is 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride.
What is the SMILES notation for 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride?
The canonical SMILES for 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride is Cl.NC(=O)CCCCCCC(O)Oc1ccc(Nc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride?
The InChIKey is MRVMBYLGTDZOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O3.ClH/c26-20(33)10-6-1-2-7-11-21(34)35-19-14-12-18(13-15-19)30-25-31-23-22(27-16-28-23)24(32-25)29-17-8-4-3-5-9-17;/h12-17,21,34H,1-11H2,(H2,26,33)(H3,27,28,29,30,31,32);1H.
What are the key properties of 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride?
8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride has a molecular weight of 518.06 g/mol, XLogP of 4.79, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride is sourced from PubChem (CID 175058647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).