7-(2-methyl-4-methylsulfonylphenyl)-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

C21H20N4O2S — CID 68990096

IUPAC7-(2-methyl-4-methylsulfonylphenyl)-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1ccc(Nc2ncc3ccn(-c4ccc(S(C)(=O)=O)cc4C)c3n2)cc1
InChIInChI=1S/C21H20N4O2S/c1-14-4-6-17(7-5-14)23-21-22-13-16-10-11-25(20(16)24-21)19-9-8-18(12-15(19)2)28(3,26)27/h4-13H,1-3H3,(H,22,23,24)
InChIKeyLURXCYAGCBDVPB-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.18
Rot. Bonds4

About 7-(2-methyl-4-methylsulfonylphenyl)-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

7-(2-methyl-4-methylsulfonylphenyl)-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 68990096) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 7-(2-methyl-4-methylsulfonylphenyl)-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(2-methyl-4-methylsulfonylphenyl)-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID68990096
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name7-(2-methyl-4-methylsulfonylphenyl)-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1ccc(Nc2ncc3ccn(-c4ccc(S(C)(=O)=O)cc4C)c3n2)cc1
InChIInChI=1S/C21H20N4O2S/c1-14-4-6-17(7-5-14)23-21-22-13-16-10-11-25(20(16)24-21)19-9-8-18(12-15(19)2)28(3,26)27/h4-13H,1-3H3,(H,22,23,24)
InChIKeyLURXCYAGCBDVPB-UHFFFAOYSA-N
XLogP4.18
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-methylsulfonylphenyl)-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-(2-methyl-4-methylsulfonylphenyl)-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 68990096) is 7-(2-methyl-4-methylsulfonylphenyl)-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(2-methyl-4-methylsulfonylphenyl)-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-(2-methyl-4-methylsulfonylphenyl)-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is Cc1ccc(Nc2ncc3ccn(-c4ccc(S(C)(=O)=O)cc4C)c3n2)cc1.
What is the InChIKey of 7-(2-methyl-4-methylsulfonylphenyl)-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is LURXCYAGCBDVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14-4-6-17(7-5-14)23-21-22-13-16-10-11-25(20(16)24-21)19-9-8-18(12-15(19)2)28(3,26)27/h4-13H,1-3H3,(H,22,23,24).
What are the key properties of 7-(2-methyl-4-methylsulfonylphenyl)-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
7-(2-methyl-4-methylsulfonylphenyl)-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 392.48 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-4-methylsulfonylphenyl)-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 68990096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).