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

C19H25N5O2 — CID 91453215

IUPAC2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol
SMILESCCC(CO)Oc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H25N5O2/c1-4-15(11-25)26-19-22-17(20-10-14-8-6-5-7-9-14)16-18(23-19)24(12-21-16)13(2)3/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,20,22,23)
InChIKeyNAYOCFNLMIUFTR-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.17
Rot. Bonds8

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

2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol (PubChem CID 91453215) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol.

Molecular Properties

Compound Name2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol
PubChem CID91453215
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol
SMILESCCC(CO)Oc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H25N5O2/c1-4-15(11-25)26-19-22-17(20-10-14-8-6-5-7-9-14)16-18(23-19)24(12-21-16)13(2)3/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,20,22,23)
InChIKeyNAYOCFNLMIUFTR-UHFFFAOYSA-N
XLogP3.17
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol
CID 71217461
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane
CID 164926363
3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol
CID 10641864
(2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol
CID 68983277
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 143547216
6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
CID 11144193
(2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol
CID 171713810
2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
CID 70219818
2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
CID 177372356
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine
CID 117081135

Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol?
The IUPAC name of 2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol (CID 91453215) is 2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol.
What is the SMILES notation for 2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol?
The canonical SMILES for 2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol is CCC(CO)Oc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol?
The InChIKey is NAYOCFNLMIUFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-4-15(11-25)26-19-22-17(20-10-14-8-6-5-7-9-14)16-18(23-19)24(12-21-16)13(2)3/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,20,22,23).
What are the key properties of 2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol?
2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol has a molecular weight of 355.44 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 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]oxybutan-1-ol is sourced from PubChem (CID 91453215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).