4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline

C16H15N7 — CID 145481380

IUPAC4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline
SMILESCc1ccn(-c2nc(-c3ccc(N)cc3)c3ncn(C)c3n2)n1
InChIInChI=1S/C16H15N7/c1-10-7-8-23(21-10)16-19-13(11-3-5-12(17)6-4-11)14-15(20-16)22(2)9-18-14/h3-9H,17H2,1-2H3
InChIKeyQMRILQLJSUHWCW-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.11
Rot. Bonds2

About 4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline

4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline (PubChem CID 145481380) has the molecular formula C16H15N7 and a molecular weight of 305.35 g/mol. Its IUPAC name is 4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline.

Molecular Properties

Compound Name4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline
PubChem CID145481380
Molecular FormulaC16H15N7
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline
SMILESCc1ccn(-c2nc(-c3ccc(N)cc3)c3ncn(C)c3n2)n1
InChIInChI=1S/C16H15N7/c1-10-7-8-23(21-10)16-19-13(11-3-5-12(17)6-4-11)14-15(20-16)22(2)9-18-14/h3-9H,17H2,1-2H3
InChIKeyQMRILQLJSUHWCW-UHFFFAOYSA-N
XLogP2.11
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline?
The IUPAC name of 4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline (CID 145481380) is 4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline.
What is the SMILES notation for 4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline?
The canonical SMILES for 4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline is Cc1ccn(-c2nc(-c3ccc(N)cc3)c3ncn(C)c3n2)n1.
What is the InChIKey of 4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline?
The InChIKey is QMRILQLJSUHWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7/c1-10-7-8-23(21-10)16-19-13(11-3-5-12(17)6-4-11)14-15(20-16)22(2)9-18-14/h3-9H,17H2,1-2H3.
What are the key properties of 4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline?
4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline has a molecular weight of 305.35 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline is sourced from PubChem (CID 145481380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).