6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine

C18H23N7O — CID 143547216

IUPAC6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine
SMILESCC(CNc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)N=O
InChIInChI=1S/C18H23N7O/c1-12(2)25-11-21-15-16(19-10-14-7-5-4-6-8-14)22-18(23-17(15)25)20-9-13(3)24-26/h4-8,11-13H,9-10H2,1-3H3,(H2,19,20,22,23)
InChIKeyJDXRRFFWMPMNCF-UHFFFAOYSA-N
MW353.43 g/mol
LogP3.59
Rot. Bonds8

About 6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine

6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine (PubChem CID 143547216) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine
PubChem CID143547216
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine
SMILESCC(CNc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)N=O
InChIInChI=1S/C18H23N7O/c1-12(2)25-11-21-15-16(19-10-14-7-5-4-6-8-14)22-18(23-17(15)25)20-9-13(3)24-26/h4-8,11-13H,9-10H2,1-3H3,(H2,19,20,22,23)
InChIKeyJDXRRFFWMPMNCF-UHFFFAOYSA-N
XLogP3.59
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
CID 11144193
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-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane
CID 142220807
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane
CID 164926363
2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
CID 70219818
1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
CID 46926797
(2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol
CID 68983277
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine
CID 117081135
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

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine (CID 143547216) is 6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine is CC(CNc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)N=O.
What is the InChIKey of 6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is JDXRRFFWMPMNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c1-12(2)25-11-21-15-16(19-10-14-7-5-4-6-8-14)22-18(23-17(15)25)20-9-13(3)24-26/h4-8,11-13H,9-10H2,1-3H3,(H2,19,20,22,23).
What are the key properties of 6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine?
6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 353.43 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 143547216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).