N-(4-chlorophenyl)-9-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]purin-6-amine

C16H11ClF3N7 — CID 25017128

IUPACN-(4-chlorophenyl)-9-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]purin-6-amine
SMILESCn1cnc2c(Nc3ccc(Cl)cc3)nc(-n3ccc(C(F)(F)F)n3)nc21
InChIInChI=1S/C16H11ClF3N7/c1-26-8-21-12-13(22-10-4-2-9(17)3-5-10)23-15(24-14(12)26)27-7-6-11(25-27)16(18,19)20/h2-8H,1H3,(H,22,23,24)
InChIKeyNFPMMUHHDHIBCL-UHFFFAOYSA-N
MW393.76 g/mol
LogP3.96
Rot. Bonds3

About N-(4-chlorophenyl)-9-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]purin-6-amine

N-(4-chlorophenyl)-9-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]purin-6-amine (PubChem CID 25017128) has the molecular formula C16H11ClF3N7 and a molecular weight of 393.76 g/mol. Its IUPAC name is N-(4-chlorophenyl)-9-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]purin-6-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-9-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]purin-6-amine
PubChem CID25017128
Molecular FormulaC16H11ClF3N7
Molecular Weight393.76 g/mol
Exact Mass393.07
IUPAC NameN-(4-chlorophenyl)-9-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]purin-6-amine
SMILESCn1cnc2c(Nc3ccc(Cl)cc3)nc(-n3ccc(C(F)(F)F)n3)nc21
InChIInChI=1S/C16H11ClF3N7/c1-26-8-21-12-13(22-10-4-2-9(17)3-5-10)23-15(24-14(12)26)27-7-6-11(25-27)16(18,19)20/h2-8H,1H3,(H,22,23,24)
InChIKeyNFPMMUHHDHIBCL-UHFFFAOYSA-N
XLogP3.96
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.76
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-chlorophenyl)-9-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]purin-6-amine 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 N-(4-chlorophenyl)-9-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]purin-6-amine?
The IUPAC name of N-(4-chlorophenyl)-9-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]purin-6-amine (CID 25017128) is N-(4-chlorophenyl)-9-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]purin-6-amine.
What is the SMILES notation for N-(4-chlorophenyl)-9-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]purin-6-amine?
The canonical SMILES for N-(4-chlorophenyl)-9-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]purin-6-amine is Cn1cnc2c(Nc3ccc(Cl)cc3)nc(-n3ccc(C(F)(F)F)n3)nc21.
What is the InChIKey of N-(4-chlorophenyl)-9-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]purin-6-amine?
The InChIKey is NFPMMUHHDHIBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N7/c1-26-8-21-12-13(22-10-4-2-9(17)3-5-10)23-15(24-14(12)26)27-7-6-11(25-27)16(18,19)20/h2-8H,1H3,(H,22,23,24).
What are the key properties of N-(4-chlorophenyl)-9-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]purin-6-amine?
N-(4-chlorophenyl)-9-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]purin-6-amine has a molecular weight of 393.76 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-9-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]purin-6-amine is sourced from PubChem (CID 25017128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).