3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol

C19H26N6O — CID 10641864

IUPAC3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N(C)CCCO)nc21
InChIInChI=1S/C19H26N6O/c1-14(2)25-13-21-16-17(20-12-15-8-5-4-6-9-15)22-19(23-18(16)25)24(3)10-7-11-26/h4-6,8-9,13-14,26H,7,10-12H2,1-3H3,(H,20,22,23)
InChIKeyKIIUUMFDSFRTSV-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.84
Rot. Bonds8

About 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol

3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol (PubChem CID 10641864) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol
PubChem CID10641864
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N(C)CCCO)nc21
InChIInChI=1S/C19H26N6O/c1-14(2)25-13-21-16-17(20-12-15-8-5-4-6-9-15)22-19(23-18(16)25)24(3)10-7-11-26/h4-6,8-9,13-14,26H,7,10-12H2,1-3H3,(H,20,22,23)
InChIKeyKIIUUMFDSFRTSV-UHFFFAOYSA-N
XLogP2.84
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol with MolForge

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Related Compounds

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]methyl]butan-1-ol
CID 71217461
2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol
CID 91453215
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane
CID 164926363
2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol
CID 87558491
(2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol
CID 68983277
6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 143547216
2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
CID 177372356
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
CID 117080713
2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
CID 70219818
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 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol?
The IUPAC name of 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol (CID 10641864) is 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol.
What is the SMILES notation for 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol?
The canonical SMILES for 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol is CC(C)n1cnc2c(NCc3ccccc3)nc(N(C)CCCO)nc21.
What is the InChIKey of 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol?
The InChIKey is KIIUUMFDSFRTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-14(2)25-13-21-16-17(20-12-15-8-5-4-6-9-15)22-19(23-18(16)25)24(3)10-7-11-26/h4-6,8-9,13-14,26H,7,10-12H2,1-3H3,(H,20,22,23).
What are the key properties of 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol?
3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol has a molecular weight of 354.46 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol is sourced from PubChem (CID 10641864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).