N-[4-[[5-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]methanesulfonamide

C23H27F3N6O2S2 — CID 138497717

About N-[4-[[5-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]methanesulfonamide

N-[4-[[5-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]methanesulfonamide (PubChem CID 138497717) has the molecular formula C23H27F3N6O2S2 and a molecular weight of 540.64 g/mol. Its IUPAC name is N-[4-[[5-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[5-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]methanesulfonamide
• PubChem CID: 138497717
• Molecular Formula: C23H27F3N6O2S2
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.16
• IUPAC Name: N-[4-[[5-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]methanesulfonamide
• SMILES: CNc1nc(N2CC3CN(Cc4ccc(NS(C)(=O)=O)cc4)CC3C2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C23H27F3N6O2S2/c1-27-22-28-20(19-7-18(8-23(24,25)26)35-21(19)29-22)32-12-15-10-31(11-16(15)13-32)9-14-3-5-17(6-4-14)30-36(2,33)34/h3-7,15-16,30H,8-13H2,1-2H3,(H,27,28,29)
• InChIKey: QNVWVIGGEILKDB-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[[5-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]methanesulfonamide (CID 138497717) is N-[4-[[5-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[[5-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[[5-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]methanesulfonamide is CNc1nc(N2CC3CN(Cc4ccc(NS(C)(=O)=O)cc4)CC3C2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of N-[4-[[5-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]methanesulfonamide?

The InChIKey is QNVWVIGGEILKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O2S2/c1-27-22-28-20(19-7-18(8-23(24,25)26)35-21(19)29-22)32-12-15-10-31(11-16(15)13-32)9-14-3-5-17(6-4-14)30-36(2,33)34/h3-7,15-16,30H,8-13H2,1-2H3,(H,27,28,29).

What are the key properties of N-[4-[[5-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]methanesulfonamide?

N-[4-[[5-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 540.64 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 138497717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).