1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C37H47F3N8O2S2 — CID 158017532

About 1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 158017532) has the molecular formula C37H47F3N8O2S2 and a molecular weight of 759.98 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-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-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 158017532
• Molecular Formula: C37H47F3N8O2S2
• Molecular Weight: 759.98 g/mol
• Exact Mass: 759.34
• IUPAC Name: 1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: [2H]C([2H])([2H])Cc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(=O)(=O)CC5CC5)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C37H47F3N8O2S2/c1-4-34-43-35(32-18-30(19-37(38,39)40)51-36(32)44-34)42-28-9-11-45(12-10-28)22-27-7-8-33-31(25(27)3)17-29(20-41)48(33)21-24(2)46-13-15-47(16-14-46)52(49,50)23-26-5-6-26/h7-8,17-18,24,26,28H,4-6,9-16,19,21-23H2,1-3H3,(H,42,43,44)/t24-/m0/s1/i1D3
• InChIKey: FFQRDYBMPXJYSD-ZZIKLSCDSA-N
• XLogP: 6.32
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.98
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-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-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 158017532) is 1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-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-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-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-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is [2H]C([2H])([2H])Cc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(=O)(=O)CC5CC5)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of 1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is FFQRDYBMPXJYSD-ZZIKLSCDSA-N. The full InChI is InChI=1S/C37H47F3N8O2S2/c1-4-34-43-35(32-18-30(19-37(38,39)40)51-36(32)44-34)42-28-9-11-45(12-10-28)22-27-7-8-33-31(25(27)3)17-29(20-41)48(33)21-24(2)46-13-15-47(16-14-46)52(49,50)23-26-5-6-26/h7-8,17-18,24,26,28H,4-6,9-16,19,21-23H2,1-3H3,(H,42,43,44)/t24-/m0/s1/i1D3.

What are the key properties of 1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-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 759.98 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-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 158017532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).