2-[benzyl-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol

C24H28N6O — CID 6538916

IUPAC2-[benzyl-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N(CCO)Cc3ccccc3)nc21
InChIInChI=1S/C24H28N6O/c1-18(2)30-17-26-21-22(25-15-19-9-5-3-6-10-19)27-24(28-23(21)30)29(13-14-31)16-20-11-7-4-8-12-20/h3-12,17-18,31H,13-16H2,1-2H3,(H,25,27,28)
InChIKeyWQDYUEZBAGTCIA-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.02
Rot. Bonds9

About 2-[benzyl-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol

2-[benzyl-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol (PubChem CID 6538916) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[benzyl-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol
PubChem CID6538916
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name2-[benzyl-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N(CCO)Cc3ccccc3)nc21
InChIInChI=1S/C24H28N6O/c1-18(2)30-17-26-21-22(25-15-19-9-5-3-6-10-19)27-24(28-23(21)30)29(13-14-31)16-20-11-7-4-8-12-20/h3-12,17-18,31H,13-16H2,1-2H3,(H,25,27,28)
InChIKeyWQDYUEZBAGTCIA-UHFFFAOYSA-N
XLogP4.02
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The IUPAC name of 2-[benzyl-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol (CID 6538916) is 2-[benzyl-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[benzyl-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The canonical SMILES for 2-[benzyl-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol is CC(C)n1cnc2c(NCc3ccccc3)nc(N(CCO)Cc3ccccc3)nc21.
What is the InChIKey of 2-[benzyl-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The InChIKey is WQDYUEZBAGTCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-18(2)30-17-26-21-22(25-15-19-9-5-3-6-10-19)27-24(28-23(21)30)29(13-14-31)16-20-11-7-4-8-12-20/h3-12,17-18,31H,13-16H2,1-2H3,(H,25,27,28).
What are the key properties of 2-[benzyl-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
2-[benzyl-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol has a molecular weight of 416.53 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol is sourced from PubChem (CID 6538916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).