3-(9-methylpurin-2-yl)aniline

C12H11N5 — CID 157019101

IUPAC3-(9-methylpurin-2-yl)aniline
SMILESCn1cnc2cnc(-c3cccc(N)c3)nc21
InChIInChI=1S/C12H11N5/c1-17-7-15-10-6-14-11(16-12(10)17)8-3-2-4-9(13)5-8/h2-7H,13H2,1H3
InChIKeyTZTODWPBNUGIAA-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.61
Rot. Bonds1

About 3-(9-methylpurin-2-yl)aniline

3-(9-methylpurin-2-yl)aniline (PubChem CID 157019101) has the molecular formula C12H11N5 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-(9-methylpurin-2-yl)aniline.

Molecular Properties

Compound Name3-(9-methylpurin-2-yl)aniline
PubChem CID157019101
Molecular FormulaC12H11N5
Molecular Weight225.26 g/mol
Exact Mass225.10
IUPAC Name3-(9-methylpurin-2-yl)aniline
SMILESCn1cnc2cnc(-c3cccc(N)c3)nc21
InChIInChI=1S/C12H11N5/c1-17-7-15-10-6-14-11(16-12(10)17)8-3-2-4-9(13)5-8/h2-7H,13H2,1H3
InChIKeyTZTODWPBNUGIAA-UHFFFAOYSA-N
XLogP1.61
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-difluorophenyl)-9-methylpurine
CID 162629271
ethane;9-methylpurin-2-amine
CID 143911812
3-(5-propan-2-ylpyrimidin-2-yl)aniline
CID 105466920
3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline
CID 62721289
2-(4-chloro-2-methoxyphenyl)-9-methylpurine
CID 175396695
3-(4,6-diethylpyrimidin-2-yl)aniline
CID 55205096
3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline
CID 157017173
3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline
CID 116898999
9-methyl-2-phenylpurin-6-amine
CID 121009217
3-[9-(2-methoxyphenyl)purin-2-yl]phenol
CID 141219427
5-(3-aminophenyl)-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
CID 14685674
2-[[2-(3-aminophenyl)-5-methylpyrimidin-4-yl]amino]ethanol
CID 117094665

Frequently Asked Questions

What is the IUPAC name of 3-(9-methylpurin-2-yl)aniline?
The IUPAC name of 3-(9-methylpurin-2-yl)aniline (CID 157019101) is 3-(9-methylpurin-2-yl)aniline.
What is the SMILES notation for 3-(9-methylpurin-2-yl)aniline?
The canonical SMILES for 3-(9-methylpurin-2-yl)aniline is Cn1cnc2cnc(-c3cccc(N)c3)nc21.
What is the InChIKey of 3-(9-methylpurin-2-yl)aniline?
The InChIKey is TZTODWPBNUGIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5/c1-17-7-15-10-6-14-11(16-12(10)17)8-3-2-4-9(13)5-8/h2-7H,13H2,1H3.
What are the key properties of 3-(9-methylpurin-2-yl)aniline?
3-(9-methylpurin-2-yl)aniline has a molecular weight of 225.26 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-methylpurin-2-yl)aniline is sourced from PubChem (CID 157019101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).