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

C33H43F3N10OS — CID 134594721

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

1-[(2S)-2-[4-(2-amino-2-hydroxyethyl)piperazin-1-yl]propyl]-5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile (PubChem CID 134594721) has the molecular formula C33H43F3N10OS and a molecular weight of 684.84 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(2-amino-2-hydroxyethyl)piperazin-1-yl]propyl]-5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2S)-2-[4-(2-amino-2-hydroxyethyl)piperazin-1-yl]propyl]-5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile
• PubChem CID: 134594721
• Molecular Formula: C33H43F3N10OS
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.33
• IUPAC Name: 1-[(2S)-2-[4-(2-amino-2-hydroxyethyl)piperazin-1-yl]propyl]-5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile
• SMILES: Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H](C)N1CCN(CC(N)O)CC1
• InChI: InChI=1S/C33H43F3N10OS/c1-20(45-11-9-44(10-12-45)19-29(38)47)17-46-24(16-37)13-26-21(2)22(3-4-28(26)46)18-43-7-5-23(6-8-43)40-30-27-14-25(15-33(34,35)36)48-31(27)42-32(39)41-30/h3-4,13-14,20,23,29,47H,5-12,15,17-19,38H2,1-2H3,(H3,39,40,41,42)/t20-,29?/m0/s1
• InChIKey: LURKYQYCJWRORU-OORIHMLWSA-N
• XLogP: 3.87
• TPSA: 148.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(2-amino-2-hydroxyethyl)piperazin-1-yl]propyl]-5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile?

The IUPAC name of 1-[(2S)-2-[4-(2-amino-2-hydroxyethyl)piperazin-1-yl]propyl]-5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile (CID 134594721) is 1-[(2S)-2-[4-(2-amino-2-hydroxyethyl)piperazin-1-yl]propyl]-5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile.

What is the SMILES notation for 1-[(2S)-2-[4-(2-amino-2-hydroxyethyl)piperazin-1-yl]propyl]-5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile?

The canonical SMILES for 1-[(2S)-2-[4-(2-amino-2-hydroxyethyl)piperazin-1-yl]propyl]-5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile is Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H](C)N1CCN(CC(N)O)CC1.

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

The InChIKey is LURKYQYCJWRORU-OORIHMLWSA-N. The full InChI is InChI=1S/C33H43F3N10OS/c1-20(45-11-9-44(10-12-45)19-29(38)47)17-46-24(16-37)13-26-21(2)22(3-4-28(26)46)18-43-7-5-23(6-8-43)40-30-27-14-25(15-33(34,35)36)48-31(27)42-32(39)41-30/h3-4,13-14,20,23,29,47H,5-12,15,17-19,38H2,1-2H3,(H3,39,40,41,42)/t20-,29?/m0/s1.

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

1-[(2S)-2-[4-(2-amino-2-hydroxyethyl)piperazin-1-yl]propyl]-5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile has a molecular weight of 684.84 g/mol, XLogP of 3.87, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[4-(2-amino-2-hydroxyethyl)piperazin-1-yl]propyl]-5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile is sourced from PubChem (CID 134594721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).