1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C31H35F3N8O3S2 — CID 130376031

About 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 130376031) has the molecular formula C31H35F3N8O3S2 and a molecular weight of 688.80 g/mol. Its IUPAC name is 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 130376031
• Molecular Formula: C31H35F3N8O3S2
• Molecular Weight: 688.80 g/mol
• Exact Mass: 688.22
• IUPAC Name: 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: C=CS(=O)(=O)N1CCN(CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)CC1
• InChI: InChI=1S/C31H35F3N8O3S2/c1-2-47(44,45)41-10-7-39(8-11-41)9-12-42-24(18-35)14-21-13-22(28(43)16-27(21)42)19-40-5-3-23(4-6-40)38-29-26-15-25(17-31(32,33)34)46-30(26)37-20-36-29/h2,13-16,20,23,43H,1,3-12,17,19H2,(H,36,37,38)
• InChIKey: LUHIVOPFQPZQPC-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 130.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.80
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 130376031) is 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is C=CS(=O)(=O)N1CCN(CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)CC1.

What is the InChIKey of 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is LUHIVOPFQPZQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O3S2/c1-2-47(44,45)41-10-7-39(8-11-41)9-12-42-24(18-35)14-21-13-22(28(43)16-27(21)42)19-40-5-3-23(4-6-40)38-29-26-15-25(17-31(32,33)34)46-30(26)37-20-36-29/h2,13-16,20,23,43H,1,3-12,17,19H2,(H,36,37,38).

What are the key properties of 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 688.80 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 130376031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).