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

C19H18N6O2S — CID 16663248

IUPAC4-N-(1H-indazol-4-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCN(c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1)c1cccc2[nH]ncc12
InChIInChI=1S/C19H18N6O2S/c1-25(17-8-4-7-16-15(17)12-21-24-16)18-9-10-20-19(23-18)22-13-5-3-6-14(11-13)28(2,26)27/h3-12H,1-2H3,(H,21,24)(H,20,22,23)
InChIKeyJOABAWGYHATDTA-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.27
Rot. Bonds5

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

4-N-(1H-indazol-4-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 16663248) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 4-N-(1H-indazol-4-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-4-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID16663248
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name4-N-(1H-indazol-4-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCN(c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1)c1cccc2[nH]ncc12
InChIInChI=1S/C19H18N6O2S/c1-25(17-8-4-7-16-15(17)12-21-24-16)18-9-10-20-19(23-18)22-13-5-3-6-14(11-13)28(2,26)27/h3-12H,1-2H3,(H,21,24)(H,20,22,23)
InChIKeyJOABAWGYHATDTA-UHFFFAOYSA-N
XLogP3.27
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-4-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-4-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 16663248) is 4-N-(1H-indazol-4-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-4-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-4-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is CN(c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1)c1cccc2[nH]ncc12.
What is the InChIKey of 4-N-(1H-indazol-4-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is JOABAWGYHATDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-25(17-8-4-7-16-15(17)12-21-24-16)18-9-10-20-19(23-18)22-13-5-3-6-14(11-13)28(2,26)27/h3-12H,1-2H3,(H,21,24)(H,20,22,23).
What are the key properties of 4-N-(1H-indazol-4-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(1H-indazol-4-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 394.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-4-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 16663248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).