4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide

C23H33N7O — CID 117080051

IUPAC4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide
SMILESCC(C)N(CCNc1ncnc2c1nc(-c1ccc(C(N)=O)cc1)n2C(C)C)C(C)C
InChIInChI=1S/C23H33N7O/c1-14(2)29(15(3)4)12-11-25-21-19-23(27-13-26-21)30(16(5)6)22(28-19)18-9-7-17(8-10-18)20(24)31/h7-10,13-16H,11-12H2,1-6H3,(H2,24,31)(H,25,26,27)
InChIKeySBEZMXMPJBWTGS-UHFFFAOYSA-N
MW423.57 g/mol
LogP3.70
Rot. Bonds9

About 4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide

4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide (PubChem CID 117080051) has the molecular formula C23H33N7O and a molecular weight of 423.57 g/mol. Its IUPAC name is 4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide.

Molecular Properties

Compound Name4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide
PubChem CID117080051
Molecular FormulaC23H33N7O
Molecular Weight423.57 g/mol
Exact Mass423.27
IUPAC Name4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide
SMILESCC(C)N(CCNc1ncnc2c1nc(-c1ccc(C(N)=O)cc1)n2C(C)C)C(C)C
InChIInChI=1S/C23H33N7O/c1-14(2)29(15(3)4)12-11-25-21-19-23(27-13-26-21)30(16(5)6)22(28-19)18-9-7-17(8-10-18)20(24)31/h7-10,13-16H,11-12H2,1-6H3,(H2,24,31)(H,25,26,27)
InChIKeySBEZMXMPJBWTGS-UHFFFAOYSA-N
XLogP3.70
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide?
The IUPAC name of 4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide (CID 117080051) is 4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide.
What is the SMILES notation for 4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide?
The canonical SMILES for 4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide is CC(C)N(CCNc1ncnc2c1nc(-c1ccc(C(N)=O)cc1)n2C(C)C)C(C)C.
What is the InChIKey of 4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide?
The InChIKey is SBEZMXMPJBWTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O/c1-14(2)29(15(3)4)12-11-25-21-19-23(27-13-26-21)30(16(5)6)22(28-19)18-9-7-17(8-10-18)20(24)31/h7-10,13-16H,11-12H2,1-6H3,(H2,24,31)(H,25,26,27).
What are the key properties of 4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide?
4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide has a molecular weight of 423.57 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide is sourced from PubChem (CID 117080051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).