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

C19H26N6O — CID 5097

IUPAC2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)
InChIKeyBTIHMVBBUGXLCJ-UHFFFAOYSA-N
MW354.46 g/mol
LogP3.20
Rot. Bonds8

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

2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (PubChem CID 5097) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
PubChem CID5097
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)
InChIKeyBTIHMVBBUGXLCJ-UHFFFAOYSA-N
XLogP3.20
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The IUPAC name of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (CID 5097) is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The InChIKey is BTIHMVBBUGXLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24).
What are the key properties of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol has a molecular weight of 354.46 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 5097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).