7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide

C25H35N7O3 — CID 118515590

IUPAC7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide
SMILESCn1cnc2nc(Nc3ccc(OCCCCCCC(=O)NO)cc3)nc(NC3CCCCC3)c21
InChIInChI=1S/C25H35N7O3/c1-32-17-26-23-22(32)24(27-18-9-5-4-6-10-18)30-25(29-23)28-19-12-14-20(15-13-19)35-16-8-3-2-7-11-21(33)31-34/h12-15,17-18,34H,2-11,16H2,1H3,(H,31,33)(H2,27,28,29,30)
InChIKeyRYYJQDSPRGRHMH-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.69
Rot. Bonds12

About 7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide

7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide (PubChem CID 118515590) has the molecular formula C25H35N7O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide
PubChem CID118515590
Molecular FormulaC25H35N7O3
Molecular Weight481.60 g/mol
Exact Mass481.28
IUPAC Name7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide
SMILESCn1cnc2nc(Nc3ccc(OCCCCCCC(=O)NO)cc3)nc(NC3CCCCC3)c21
InChIInChI=1S/C25H35N7O3/c1-32-17-26-23-22(32)24(27-18-9-5-4-6-10-18)30-25(29-23)28-19-12-14-20(15-13-19)35-16-8-3-2-7-11-21(33)31-34/h12-15,17-18,34H,2-11,16H2,1H3,(H,31,33)(H2,27,28,29,30)
InChIKeyRYYJQDSPRGRHMH-UHFFFAOYSA-N
XLogP4.69
TPSA126.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide (CID 118515590) is 7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide is Cn1cnc2nc(Nc3ccc(OCCCCCCC(=O)NO)cc3)nc(NC3CCCCC3)c21.
What is the InChIKey of 7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide?
The InChIKey is RYYJQDSPRGRHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O3/c1-32-17-26-23-22(32)24(27-18-9-5-4-6-10-18)30-25(29-23)28-19-12-14-20(15-13-19)35-16-8-3-2-7-11-21(33)31-34/h12-15,17-18,34H,2-11,16H2,1H3,(H,31,33)(H2,27,28,29,30).
What are the key properties of 7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide?
7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide has a molecular weight of 481.60 g/mol, XLogP of 4.69, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide is sourced from PubChem (CID 118515590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).