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

C21H22N6O3S — CID 10296887

IUPAC2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2nccc(Nc3ccc4c(C)[nH]nc4c3)n2)c1
InChIInChI=1S/C21H22N6O3S/c1-4-31(28,29)15-6-8-19(30-3)18(12-15)24-21-22-10-9-20(25-21)23-14-5-7-16-13(2)26-27-17(16)11-14/h5-12H,4H2,1-3H3,(H,26,27)(H2,22,23,24,25)
InChIKeyALQFBYVDVDYXAA-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.95
Rot. Bonds7

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

2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine (PubChem CID 10296887) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
PubChem CID10296887
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2nccc(Nc3ccc4c(C)[nH]nc4c3)n2)c1
InChIInChI=1S/C21H22N6O3S/c1-4-31(28,29)15-6-8-19(30-3)18(12-15)24-21-22-10-9-20(25-21)23-14-5-7-16-13(2)26-27-17(16)11-14/h5-12H,4H2,1-3H3,(H,26,27)(H2,22,23,24,25)
InChIKeyALQFBYVDVDYXAA-UHFFFAOYSA-N
XLogP3.95
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Sdccggsk-0000079.P001
CID 9955516
4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 53469078
2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320413
5-chloro-2-N-(8-methoxy-1-methyl-4,5-dihydro-2H-benzo[e]indazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 137654160
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-phenyl)-amine
CID 57502380
1-[3-[[4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-phenylurea
CID 168273219
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
4-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
CID 90114542
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

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine (CID 10296887) is 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine is CCS(=O)(=O)c1ccc(OC)c(Nc2nccc(Nc3ccc4c(C)[nH]nc4c3)n2)c1.
What is the InChIKey of 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine?
The InChIKey is ALQFBYVDVDYXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-4-31(28,29)15-6-8-19(30-3)18(12-15)24-21-22-10-9-20(25-21)23-14-5-7-16-13(2)26-27-17(16)11-14/h5-12H,4H2,1-3H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine?
2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine has a molecular weight of 438.51 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 10296887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).