2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine

C22H23FN6O3S — CID 10205434

IUPAC2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(F)c(N(C)c3ccc4c(C)[nH]nc4c3)n2)c1
InChIInChI=1S/C22H23FN6O3S/c1-5-33(30,31)15-7-9-20(32-4)19(11-15)25-22-24-12-17(23)21(26-22)29(3)14-6-8-16-13(2)27-28-18(16)10-14/h6-12H,5H2,1-4H3,(H,27,28)(H,24,25,26)
InChIKeyPWBACWKQQUQVQR-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.11
Rot. Bonds7

About 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine

2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine (PubChem CID 10205434) has the molecular formula C22H23FN6O3S and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
PubChem CID10205434
Molecular FormulaC22H23FN6O3S
Molecular Weight470.53 g/mol
Exact Mass470.15
IUPAC Name2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(F)c(N(C)c3ccc4c(C)[nH]nc4c3)n2)c1
InChIInChI=1S/C22H23FN6O3S/c1-5-33(30,31)15-7-9-20(32-4)19(11-15)25-22-24-12-17(23)21(26-22)29(3)14-6-8-16-13(2)27-28-18(16)10-14/h6-12H,5H2,1-4H3,(H,27,28)(H,24,25,26)
InChIKeyPWBACWKQQUQVQR-UHFFFAOYSA-N
XLogP4.11
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Sdccggsk-0000079.P001
CID 9955516
2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
CID 10296887
4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 53469078
6-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 168875487
US11052091, Example 5-8
CID 162678137
1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine
CID 122195478
2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride
CID 57395310
3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-methylbenzenesulfonamide
CID 9890925
3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide
CID 10207136
5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
CID 10227899
4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
CID 10298887
2-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methylsulfonylaniline
CID 16045888

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine (CID 10205434) is 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine is CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(F)c(N(C)c3ccc4c(C)[nH]nc4c3)n2)c1.
What is the InChIKey of 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine?
The InChIKey is PWBACWKQQUQVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3S/c1-5-33(30,31)15-7-9-20(32-4)19(11-15)25-22-24-12-17(23)21(26-22)29(3)14-6-8-16-13(2)27-28-18(16)10-14/h6-12H,5H2,1-4H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine?
2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine has a molecular weight of 470.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 10205434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).