2-N-[3-methyl-1-(4-methylphenyl)sulfonylindazol-6-yl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine

C30H26F3N7O4S2 — CID 71201130

About 2-N-[3-methyl-1-(4-methylphenyl)sulfonylindazol-6-yl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[3-methyl-1-(4-methylphenyl)sulfonylindazol-6-yl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 71201130) has the molecular formula C30H26F3N7O4S2 and a molecular weight of 669.71 g/mol. Its IUPAC name is 2-N-[3-methyl-1-(4-methylphenyl)sulfonylindazol-6-yl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3-methyl-1-(4-methylphenyl)sulfonylindazol-6-yl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 71201130
• Molecular Formula: C30H26F3N7O4S2
• Molecular Weight: 669.71 g/mol
• Exact Mass: 669.14
• IUPAC Name: 2-N-[3-methyl-1-(4-methylphenyl)sulfonylindazol-6-yl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(NCC(F)(F)F)nc(Nc4ccc5c(C)nn(S(=O)(=O)c6ccc(C)cc6)c5c4)nc32)cc1
• InChI: InChI=1S/C30H26F3N7O4S2/c1-18-4-9-22(10-5-18)45(41,42)39-15-14-25-27(34-17-30(31,32)33)36-29(37-28(25)39)35-21-8-13-24-20(3)38-40(26(24)16-21)46(43,44)23-11-6-19(2)7-12-23/h4-16H,17H2,1-3H3,(H2,34,35,36,37)
• InChIKey: BLISWWXXVOKALF-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 140.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.71
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-methyl-1-(4-methylphenyl)sulfonylindazol-6-yl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[3-methyl-1-(4-methylphenyl)sulfonylindazol-6-yl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 71201130) is 2-N-[3-methyl-1-(4-methylphenyl)sulfonylindazol-6-yl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[3-methyl-1-(4-methylphenyl)sulfonylindazol-6-yl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[3-methyl-1-(4-methylphenyl)sulfonylindazol-6-yl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1ccc(S(=O)(=O)n2ccc3c(NCC(F)(F)F)nc(Nc4ccc5c(C)nn(S(=O)(=O)c6ccc(C)cc6)c5c4)nc32)cc1.

What is the InChIKey of 2-N-[3-methyl-1-(4-methylphenyl)sulfonylindazol-6-yl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is BLISWWXXVOKALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O4S2/c1-18-4-9-22(10-5-18)45(41,42)39-15-14-25-27(34-17-30(31,32)33)36-29(37-28(25)39)35-21-8-13-24-20(3)38-40(26(24)16-21)46(43,44)23-11-6-19(2)7-12-23/h4-16H,17H2,1-3H3,(H2,34,35,36,37).

What are the key properties of 2-N-[3-methyl-1-(4-methylphenyl)sulfonylindazol-6-yl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?

2-N-[3-methyl-1-(4-methylphenyl)sulfonylindazol-6-yl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 669.71 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-methyl-1-(4-methylphenyl)sulfonylindazol-6-yl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 71201130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).