4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine

C20H18F2N6O2S — CID 53469844

IUPAC4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nccc(N(C)c3n[nH]c4cc(F)c(F)cc34)n2)cc1S(C)(=O)=O
InChIInChI=1S/C20H18F2N6O2S/c1-11-4-5-12(8-17(11)31(3,29)30)24-20-23-7-6-18(25-20)28(2)19-13-9-14(21)15(22)10-16(13)26-27-19/h4-10H,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyBISHUGLCIHXGAV-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.85
Rot. Bonds5

About 4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine

4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 53469844) has the molecular formula C20H18F2N6O2S and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID53469844
Molecular FormulaC20H18F2N6O2S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC Name4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nccc(N(C)c3n[nH]c4cc(F)c(F)cc34)n2)cc1S(C)(=O)=O
InChIInChI=1S/C20H18F2N6O2S/c1-11-4-5-12(8-17(11)31(3,29)30)24-20-23-7-6-18(25-20)28(2)19-13-9-14(21)15(22)10-16(13)26-27-19/h4-10H,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyBISHUGLCIHXGAV-UHFFFAOYSA-N
XLogP3.85
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine 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-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 53469844) is 4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1ccc(Nc2nccc(N(C)c3n[nH]c4cc(F)c(F)cc34)n2)cc1S(C)(=O)=O.
What is the InChIKey of 4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is BISHUGLCIHXGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2S/c1-11-4-5-12(8-17(11)31(3,29)30)24-20-23-7-6-18(25-20)28(2)19-13-9-14(21)15(22)10-16(13)26-27-19/h4-10H,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 444.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 53469844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).