5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-6-ol

C33H44F3N7O3S2 — CID 159422553

About 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-6-ol

5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-6-ol (PubChem CID 159422553) has the molecular formula C33H44F3N7O3S2 and a molecular weight of 707.89 g/mol. Its IUPAC name is 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-6-ol.

Molecular Properties

• Compound Name: 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-6-ol
• PubChem CID: 159422553
• Molecular Formula: C33H44F3N7O3S2
• Molecular Weight: 707.89 g/mol
• Exact Mass: 707.29
• IUPAC Name: 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-6-ol
• SMILES: CCc1nc(NC2CCN(Cc3cc4cc(C)n(C[C@H](C)N5CCN(S(C)(=O)=O)CC5)c4cc3O)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C33H44F3N7O3S2/c1-5-30-38-31(27-16-26(18-33(34,35)36)47-32(27)39-30)37-25-6-8-40(9-7-25)20-24-15-23-14-21(2)43(28(23)17-29(24)44)19-22(3)41-10-12-42(13-11-41)48(4,45)46/h14-17,22,25,44H,5-13,18-20H2,1-4H3,(H,37,38,39)/t22-/m0/s1
• InChIKey: KSCGQVPZZGAGPD-QFIPXVFZSA-N
• XLogP: 5.37
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.89
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-6-ol?

The IUPAC name of 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-6-ol (CID 159422553) is 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-6-ol.

What is the SMILES notation for 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-6-ol?

The canonical SMILES for 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-6-ol is CCc1nc(NC2CCN(Cc3cc4cc(C)n(C[C@H](C)N5CCN(S(C)(=O)=O)CC5)c4cc3O)CC2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-6-ol?

The InChIKey is KSCGQVPZZGAGPD-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H44F3N7O3S2/c1-5-30-38-31(27-16-26(18-33(34,35)36)47-32(27)39-30)37-25-6-8-40(9-7-25)20-24-15-23-14-21(2)43(28(23)17-29(24)44)19-22(3)41-10-12-42(13-11-41)48(4,45)46/h14-17,22,25,44H,5-13,18-20H2,1-4H3,(H,37,38,39)/t22-/m0/s1.

What are the key properties of 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-6-ol?

5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-6-ol has a molecular weight of 707.89 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-6-ol is sourced from PubChem (CID 159422553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).