2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol

C21H21BrN6O — CID 10503846

IUPAC2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol
SMILESOCCn1cnc2c(NCc3ccccc3)nc(NCc3ccc(Br)cc3)nc21
InChIInChI=1S/C21H21BrN6O/c22-17-8-6-16(7-9-17)13-24-21-26-19(23-12-15-4-2-1-3-5-15)18-20(27-21)28(10-11-29)14-25-18/h1-9,14,29H,10-13H2,(H2,23,24,26,27)
InChIKeyNYYOXMWJWCGLQX-UHFFFAOYSA-N
MW453.34 g/mol
LogP3.81
Rot. Bonds8

About 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol

2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol (PubChem CID 10503846) has the molecular formula C21H21BrN6O and a molecular weight of 453.34 g/mol. Its IUPAC name is 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol.

Molecular Properties

Compound Name2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol
PubChem CID10503846
Molecular FormulaC21H21BrN6O
Molecular Weight453.34 g/mol
Exact Mass452.10
IUPAC Name2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol
SMILESOCCn1cnc2c(NCc3ccccc3)nc(NCc3ccc(Br)cc3)nc21
InChIInChI=1S/C21H21BrN6O/c22-17-8-6-16(7-9-17)13-24-21-26-19(23-12-15-4-2-1-3-5-15)18-20(27-21)28(10-11-29)14-25-18/h1-9,14,29H,10-13H2,(H2,23,24,26,27)
InChIKeyNYYOXMWJWCGLQX-UHFFFAOYSA-N
XLogP3.81
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol with MolForge

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Related Compounds

3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol
CID 78323721
2-[[6-(benzylamino)-9-(trideuteriomethyl)purin-2-yl]amino]ethanol
CID 169445059
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine
CID 18473319
6-N-benzyl-2-N-ethyl-9-phenylpurine-2,6-diamine
CID 117091533
7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide
CID 127026822
(2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11554435
4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117092399
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
CID 70219818
6-N-benzyl-2-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
CID 117091551
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine
CID 140535355

Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol?
The IUPAC name of 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol (CID 10503846) is 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol.
What is the SMILES notation for 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol?
The canonical SMILES for 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol is OCCn1cnc2c(NCc3ccccc3)nc(NCc3ccc(Br)cc3)nc21.
What is the InChIKey of 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol?
The InChIKey is NYYOXMWJWCGLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O/c22-17-8-6-16(7-9-17)13-24-21-26-19(23-12-15-4-2-1-3-5-15)18-20(27-21)28(10-11-29)14-25-18/h1-9,14,29H,10-13H2,(H2,23,24,26,27).
What are the key properties of 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol?
2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol has a molecular weight of 453.34 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol is sourced from PubChem (CID 10503846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).