4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine

C20H19FN6O3S — CID 53469078

IUPAC4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(N(C)c3n[nH]c4c(F)cccc34)n2)cc1S(C)(=O)=O
InChIInChI=1S/C20H19FN6O3S/c1-27(19-13-5-4-6-14(21)18(13)25-26-19)17-9-10-22-20(24-17)23-12-7-8-15(30-2)16(11-12)31(3,28)29/h4-11H,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyPIRMLLGJKONQFA-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.42
Rot. Bonds6

About 4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine

4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 53469078) has the molecular formula C20H19FN6O3S and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID53469078
Molecular FormulaC20H19FN6O3S
Molecular Weight442.48 g/mol
Exact Mass442.12
IUPAC Name4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(N(C)c3n[nH]c4c(F)cccc34)n2)cc1S(C)(=O)=O
InChIInChI=1S/C20H19FN6O3S/c1-27(19-13-5-4-6-14(21)18(13)25-26-19)17-9-10-22-20(24-17)23-12-7-8-15(30-2)16(11-12)31(3,28)29/h4-11H,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyPIRMLLGJKONQFA-UHFFFAOYSA-N
XLogP3.42
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine (CID 53469078) is 4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine is COc1ccc(Nc2nccc(N(C)c3n[nH]c4c(F)cccc34)n2)cc1S(C)(=O)=O.
What is the InChIKey of 4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is PIRMLLGJKONQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3S/c1-27(19-13-5-4-6-14(21)18(13)25-26-19)17-9-10-22-20(24-17)23-12-7-8-15(30-2)16(11-12)31(3,28)29/h4-11H,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine?
4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 442.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 53469078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).