5-(fluoromethyl)-4-N-(3-methyl-2H-indazol-6-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine

C21H21FN6O2S — CID 90910321

IUPAC5-(fluoromethyl)-4-N-(3-methyl-2H-indazol-6-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1[nH]nc2cc(Nc3nc(Nc4cccc(CS(C)(=O)=O)c4)ncc3CF)ccc12
InChIInChI=1S/C21H21FN6O2S/c1-13-18-7-6-17(9-19(18)28-27-13)24-20-15(10-22)11-23-21(26-20)25-16-5-3-4-14(8-16)12-31(2,29)30/h3-9,11H,10,12H2,1-2H3,(H,27,28)(H2,23,24,25,26)
InChIKeyKLXLFTJGVDVZNG-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.16
Rot. Bonds7

About 5-(fluoromethyl)-4-N-(3-methyl-2H-indazol-6-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine

5-(fluoromethyl)-4-N-(3-methyl-2H-indazol-6-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 90910321) has the molecular formula C21H21FN6O2S and a molecular weight of 440.50 g/mol. Its IUPAC name is 5-(fluoromethyl)-4-N-(3-methyl-2H-indazol-6-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(fluoromethyl)-4-N-(3-methyl-2H-indazol-6-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID90910321
Molecular FormulaC21H21FN6O2S
Molecular Weight440.50 g/mol
Exact Mass440.14
IUPAC Name5-(fluoromethyl)-4-N-(3-methyl-2H-indazol-6-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1[nH]nc2cc(Nc3nc(Nc4cccc(CS(C)(=O)=O)c4)ncc3CF)ccc12
InChIInChI=1S/C21H21FN6O2S/c1-13-18-7-6-17(9-19(18)28-27-13)24-20-15(10-22)11-23-21(26-20)25-16-5-3-4-14(8-16)12-31(2,29)30/h3-9,11H,10,12H2,1-2H3,(H,27,28)(H2,23,24,25,26)
InChIKeyKLXLFTJGVDVZNG-UHFFFAOYSA-N
XLogP4.16
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethyl)-4-N-(3-methyl-2H-indazol-6-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-(fluoromethyl)-4-N-(3-methyl-2H-indazol-6-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine (CID 90910321) is 5-(fluoromethyl)-4-N-(3-methyl-2H-indazol-6-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(fluoromethyl)-4-N-(3-methyl-2H-indazol-6-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-(fluoromethyl)-4-N-(3-methyl-2H-indazol-6-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine is Cc1[nH]nc2cc(Nc3nc(Nc4cccc(CS(C)(=O)=O)c4)ncc3CF)ccc12.
What is the InChIKey of 5-(fluoromethyl)-4-N-(3-methyl-2H-indazol-6-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is KLXLFTJGVDVZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2S/c1-13-18-7-6-17(9-19(18)28-27-13)24-20-15(10-22)11-23-21(26-20)25-16-5-3-4-14(8-16)12-31(2,29)30/h3-9,11H,10,12H2,1-2H3,(H,27,28)(H2,23,24,25,26).
What are the key properties of 5-(fluoromethyl)-4-N-(3-methyl-2H-indazol-6-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine?
5-(fluoromethyl)-4-N-(3-methyl-2H-indazol-6-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 440.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)-4-N-(3-methyl-2H-indazol-6-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 90910321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).