N-[1-[[2,4-dimethyl-1-[(2R)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C34H46F3N7O2S2 — CID 158971748

About N-[1-[[2,4-dimethyl-1-[(2R)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

N-[1-[[2,4-dimethyl-1-[(2R)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 158971748) has the molecular formula C34H46F3N7O2S2 and a molecular weight of 705.92 g/mol. Its IUPAC name is N-[1-[[2,4-dimethyl-1-[(2R)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-[[2,4-dimethyl-1-[(2R)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 158971748
• Molecular Formula: C34H46F3N7O2S2
• Molecular Weight: 705.92 g/mol
• Exact Mass: 705.31
• IUPAC Name: N-[1-[[2,4-dimethyl-1-[(2R)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: CCc1nc(NC2CCN(Cc3ccc4c(cc(C)n4C[C@@H](C)N4CCN(S(C)(=O)=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C34H46F3N7O2S2/c1-6-31-39-32(29-18-27(19-34(35,36)37)47-33(29)40-31)38-26-9-11-41(12-10-26)21-25-7-8-30-28(24(25)4)17-22(2)44(30)20-23(3)42-13-15-43(16-14-42)48(5,45)46/h7-8,17-18,23,26H,6,9-16,19-21H2,1-5H3,(H,38,39,40)/t23-/m1/s1
• InChIKey: PXKVJUPVNQSYAQ-HSZRJFAPSA-N
• XLogP: 5.97
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.92
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[1-[[2,4-dimethyl-1-[(2R)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 158971748) is N-[1-[[2,4-dimethyl-1-[(2R)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[1-[[2,4-dimethyl-1-[(2R)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is CCc1nc(NC2CCN(Cc3ccc4c(cc(C)n4C[C@@H](C)N4CCN(S(C)(=O)=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.

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

The InChIKey is PXKVJUPVNQSYAQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H46F3N7O2S2/c1-6-31-39-32(29-18-27(19-34(35,36)37)47-33(29)40-31)38-26-9-11-41(12-10-26)21-25-7-8-30-28(24(25)4)17-22(2)44(30)20-23(3)42-13-15-43(16-14-42)48(5,45)46/h7-8,17-18,23,26H,6,9-16,19-21H2,1-5H3,(H,38,39,40)/t23-/m1/s1.

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

N-[1-[[2,4-dimethyl-1-[(2R)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 705.92 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2,4-dimethyl-1-[(2R)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158971748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).