N-methyl-4-morpholin-4-yl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

C24H23F3N6O3S — CID 54675473

About N-methyl-4-morpholin-4-yl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

N-methyl-4-morpholin-4-yl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 54675473) has the molecular formula C24H23F3N6O3S and a molecular weight of 532.55 g/mol. Its IUPAC name is N-methyl-4-morpholin-4-yl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-methyl-4-morpholin-4-yl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 54675473
• Molecular Formula: C24H23F3N6O3S
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.15
• IUPAC Name: N-methyl-4-morpholin-4-yl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]c(-c4cccc(C(F)(F)F)c4)cc23)c1
• InChI: InChI=1S/C24H23F3N6O3S/c1-28-37(34,35)17-5-6-21(33-7-9-36-10-8-33)20(12-17)32-23-18-13-19(31-22(18)29-14-30-23)15-3-2-4-16(11-15)24(25,26)27/h2-6,11-14,28H,7-10H2,1H3,(H2,29,30,31,32)
• InChIKey: KTIDFNQTLHQGAM-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-morpholin-4-yl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?

The IUPAC name of N-methyl-4-morpholin-4-yl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (CID 54675473) is N-methyl-4-morpholin-4-yl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-methyl-4-morpholin-4-yl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?

The canonical SMILES for N-methyl-4-morpholin-4-yl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]c(-c4cccc(C(F)(F)F)c4)cc23)c1.

What is the InChIKey of N-methyl-4-morpholin-4-yl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is KTIDFNQTLHQGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3S/c1-28-37(34,35)17-5-6-21(33-7-9-36-10-8-33)20(12-17)32-23-18-13-19(31-22(18)29-14-30-23)15-3-2-4-16(11-15)24(25,26)27/h2-6,11-14,28H,7-10H2,1H3,(H2,29,30,31,32).

What are the key properties of N-methyl-4-morpholin-4-yl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?

N-methyl-4-morpholin-4-yl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 532.55 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-morpholin-4-yl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 54675473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).