7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide

C23H33N7O2 — CID 127026822

IUPAC7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide
SMILESCC(C)Cn1cnc2c(NCCCCCCC(=O)NO)nc(NCc3ccccc3)nc21
InChIInChI=1S/C23H33N7O2/c1-17(2)15-30-16-26-20-21(24-13-9-4-3-8-12-19(31)29-32)27-23(28-22(20)30)25-14-18-10-6-5-7-11-18/h5-7,10-11,16-17,32H,3-4,8-9,12-15H2,1-2H3,(H,29,31)(H2,24,25,27,28)
InChIKeyZVJBJKAQVUAOLJ-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.96
Rot. Bonds13

About 7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide

7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide (PubChem CID 127026822) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide
PubChem CID127026822
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Name7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide
SMILESCC(C)Cn1cnc2c(NCCCCCCC(=O)NO)nc(NCc3ccccc3)nc21
InChIInChI=1S/C23H33N7O2/c1-17(2)15-30-16-26-20-21(24-13-9-4-3-8-12-19(31)29-32)27-23(28-22(20)30)25-14-18-10-6-5-7-11-18/h5-7,10-11,16-17,32H,3-4,8-9,12-15H2,1-2H3,(H,29,31)(H2,24,25,27,28)
InChIKeyZVJBJKAQVUAOLJ-UHFFFAOYSA-N
XLogP3.96
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide?
The IUPAC name of 7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide (CID 127026822) is 7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide?
The canonical SMILES for 7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide is CC(C)Cn1cnc2c(NCCCCCCC(=O)NO)nc(NCc3ccccc3)nc21.
What is the InChIKey of 7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide?
The InChIKey is ZVJBJKAQVUAOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2/c1-17(2)15-30-16-26-20-21(24-13-9-4-3-8-12-19(31)29-32)27-23(28-22(20)30)25-14-18-10-6-5-7-11-18/h5-7,10-11,16-17,32H,3-4,8-9,12-15H2,1-2H3,(H,29,31)(H2,24,25,27,28).
What are the key properties of 7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide?
7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide has a molecular weight of 439.56 g/mol, XLogP of 3.96, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide is sourced from PubChem (CID 127026822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).