2-N-(6-methyl-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine

C20H20N6O2S — CID 67418450

IUPAC2-N-(6-methyl-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(N(c2nccc(N)n2)c2n[nH]c3cc(C)ccc23)cc(S(C)(=O)=O)c1
InChIInChI=1S/C20H20N6O2S/c1-12-4-5-16-17(10-12)24-25-19(16)26(20-22-7-6-18(21)23-20)14-8-13(2)9-15(11-14)29(3,27)28/h4-11H,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyJMMKLFUJCVRSKP-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.43
Rot. Bonds4

About 2-N-(6-methyl-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine

2-N-(6-methyl-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 67418450) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 2-N-(6-methyl-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(6-methyl-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID67418450
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name2-N-(6-methyl-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(N(c2nccc(N)n2)c2n[nH]c3cc(C)ccc23)cc(S(C)(=O)=O)c1
InChIInChI=1S/C20H20N6O2S/c1-12-4-5-16-17(10-12)24-25-19(16)26(20-22-7-6-18(21)23-20)14-8-13(2)9-15(11-14)29(3,27)28/h4-11H,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyJMMKLFUJCVRSKP-UHFFFAOYSA-N
XLogP3.43
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(6-methyl-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(6-methyl-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 67418450) is 2-N-(6-methyl-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(6-methyl-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(6-methyl-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(N(c2nccc(N)n2)c2n[nH]c3cc(C)ccc23)cc(S(C)(=O)=O)c1.
What is the InChIKey of 2-N-(6-methyl-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is JMMKLFUJCVRSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-12-4-5-16-17(10-12)24-25-19(16)26(20-22-7-6-18(21)23-20)14-8-13(2)9-15(11-14)29(3,27)28/h4-11H,1-3H3,(H,24,25)(H2,21,22,23).
What are the key properties of 2-N-(6-methyl-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
2-N-(6-methyl-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 408.49 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(6-methyl-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67418450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).