2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol

C20H27N5O — CID 71217461

IUPAC2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol
SMILESCCC(CO)Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H27N5O/c1-4-15(12-26)10-17-23-19(21-11-16-8-6-5-7-9-16)18-20(24-17)25(13-22-18)14(2)3/h5-9,13-15,26H,4,10-12H2,1-3H3,(H,21,23,24)
InChIKeyTZGNKUPQXLENNS-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.58
Rot. Bonds8

About 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol

2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol (PubChem CID 71217461) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol.

Molecular Properties

Compound Name2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol
PubChem CID71217461
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol
SMILESCCC(CO)Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H27N5O/c1-4-15(12-26)10-17-23-19(21-11-16-8-6-5-7-9-16)18-20(24-17)25(13-22-18)14(2)3/h5-9,13-15,26H,4,10-12H2,1-3H3,(H,21,23,24)
InChIKeyTZGNKUPQXLENNS-UHFFFAOYSA-N
XLogP3.58
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol?
The IUPAC name of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol (CID 71217461) is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol.
What is the SMILES notation for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol?
The canonical SMILES for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol is CCC(CO)Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol?
The InChIKey is TZGNKUPQXLENNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-4-15(12-26)10-17-23-19(21-11-16-8-6-5-7-9-16)18-20(24-17)25(13-22-18)14(2)3/h5-9,13-15,26H,4,10-12H2,1-3H3,(H,21,23,24).
What are the key properties of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol?
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol has a molecular weight of 353.47 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol is sourced from PubChem (CID 71217461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).