4-amino-6-[ethyl-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)amino]pyrimidine-5-carbonitrile

C23H19FN6O2S — CID 67510680

IUPAC4-amino-6-[ethyl-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)amino]pyrimidine-5-carbonitrile
SMILESCCN(c1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C23H19FN6O2S/c1-3-30(22-17(12-25)21(26)27-13-28-22)23-19(14-7-5-4-6-8-14)20(33(2,31)32)16-11-15(24)9-10-18(16)29-23/h4-11,13H,3H2,1-2H3,(H2,26,27,28)
InChIKeyPJWRISNGNMALPQ-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.85
Rot. Bonds5

About 4-amino-6-[ethyl-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)amino]pyrimidine-5-carbonitrile

4-amino-6-[ethyl-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 67510680) has the molecular formula C23H19FN6O2S and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-amino-6-[ethyl-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[ethyl-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)amino]pyrimidine-5-carbonitrile
PubChem CID67510680
Molecular FormulaC23H19FN6O2S
Molecular Weight462.51 g/mol
Exact Mass462.13
IUPAC Name4-amino-6-[ethyl-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)amino]pyrimidine-5-carbonitrile
SMILESCCN(c1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C23H19FN6O2S/c1-3-30(22-17(12-25)21(26)27-13-28-22)23-19(14-7-5-4-6-8-14)20(33(2,31)32)16-11-15(24)9-10-18(16)29-23/h4-11,13H,3H2,1-2H3,(H2,26,27,28)
InChIKeyPJWRISNGNMALPQ-UHFFFAOYSA-N
XLogP3.85
TPSA125.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-amino-6-[ethyl-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)amino]pyrimidine-5-carbonitrile 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-amino-6-[ethyl-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[ethyl-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)amino]pyrimidine-5-carbonitrile (CID 67510680) is 4-amino-6-[ethyl-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[ethyl-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[ethyl-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)amino]pyrimidine-5-carbonitrile is CCN(c1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1-c1ccccc1.
What is the InChIKey of 4-amino-6-[ethyl-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is PJWRISNGNMALPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2S/c1-3-30(22-17(12-25)21(26)27-13-28-22)23-19(14-7-5-4-6-8-14)20(33(2,31)32)16-11-15(24)9-10-18(16)29-23/h4-11,13H,3H2,1-2H3,(H2,26,27,28).
What are the key properties of 4-amino-6-[ethyl-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)amino]pyrimidine-5-carbonitrile?
4-amino-6-[ethyl-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 462.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[ethyl-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 67510680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).