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

C22H25ClN6O3S — CID 57395310

IUPAC2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)c1.Cl
InChIInChI=1S/C22H24N6O3S.ClH/c1-5-32(29,30)16-7-9-20(31-4)19(13-16)24-22-23-11-10-21(25-22)28(3)15-6-8-17-14(2)26-27-18(17)12-15;/h6-13H,5H2,1-4H3,(H,26,27)(H,23,24,25);1H
InChIKeyAZCBRJLSKDKJBS-UHFFFAOYSA-N
MW489.00 g/mol
LogP4.40
Rot. Bonds7

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

2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride (PubChem CID 57395310) has the molecular formula C22H25ClN6O3S and a molecular weight of 489.00 g/mol. Its IUPAC name is 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride
PubChem CID57395310
Molecular FormulaC22H25ClN6O3S
Molecular Weight489.00 g/mol
Exact Mass488.14
IUPAC Name2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)c1.Cl
InChIInChI=1S/C22H24N6O3S.ClH/c1-5-32(29,30)16-7-9-20(31-4)19(13-16)24-22-23-11-10-21(25-22)28(3)15-6-8-17-14(2)26-27-18(17)12-15;/h6-13H,5H2,1-4H3,(H,26,27)(H,23,24,25);1H
InChIKeyAZCBRJLSKDKJBS-UHFFFAOYSA-N
XLogP4.40
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride (CID 57395310) is 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride is CCS(=O)(=O)c1ccc(OC)c(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)c1.Cl.
What is the InChIKey of 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride?
The InChIKey is AZCBRJLSKDKJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S.ClH/c1-5-32(29,30)16-7-9-20(31-4)19(13-16)24-22-23-11-10-21(25-22)28(3)15-6-8-17-14(2)26-27-18(17)12-15;/h6-13H,5H2,1-4H3,(H,26,27)(H,23,24,25);1H.
What are the key properties of 2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride?
2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 489.00 g/mol, XLogP of 4.40, 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)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 57395310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).