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

C21H21FN6O2S — CID 53467413

IUPAC4-N-ethyl-4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCN(c1ccnc(Nc2cc(C)cc(S(C)(=O)=O)c2)n1)c1n[nH]c2ccc(F)cc12
InChIInChI=1S/C21H21FN6O2S/c1-4-28(20-17-11-14(22)5-6-18(17)26-27-20)19-7-8-23-21(25-19)24-15-9-13(2)10-16(12-15)31(3,29)30/h5-12H,4H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyLWEKWYUOCFFJSK-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.11
Rot. Bonds6

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

4-N-ethyl-4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 53467413) has the molecular formula C21H21FN6O2S and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-N-ethyl-4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID53467413
Molecular FormulaC21H21FN6O2S
Molecular Weight440.50 g/mol
Exact Mass440.14
IUPAC Name4-N-ethyl-4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCN(c1ccnc(Nc2cc(C)cc(S(C)(=O)=O)c2)n1)c1n[nH]c2ccc(F)cc12
InChIInChI=1S/C21H21FN6O2S/c1-4-28(20-17-11-14(22)5-6-18(17)26-27-20)19-7-8-23-21(25-19)24-15-9-13(2)10-16(12-15)31(3,29)30/h5-12H,4H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyLWEKWYUOCFFJSK-UHFFFAOYSA-N
XLogP4.11
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 71224752
4-N-(5,6-difluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53469647
4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53469844
5-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71224575
4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71224884
4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71224801
2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 123767114
5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 67420758
2-N-(2,4-difluorophenyl)-4-N,4-N-diethylpyrimidine-2,4-diamine
CID 112899159
4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine
CID 87388049
4-N-ethyl-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112902949
2-N-(3-bromo-4-methylphenyl)-4-N-ethyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902908

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 53467413) is 4-N-ethyl-4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine is CCN(c1ccnc(Nc2cc(C)cc(S(C)(=O)=O)c2)n1)c1n[nH]c2ccc(F)cc12.
What is the InChIKey of 4-N-ethyl-4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is LWEKWYUOCFFJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2S/c1-4-28(20-17-11-14(22)5-6-18(17)26-27-20)19-7-8-23-21(25-19)24-15-9-13(2)10-16(12-15)31(3,29)30/h5-12H,4H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-N-ethyl-4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-ethyl-4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 440.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 53467413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).