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

C32H40F3N9S2 — CID 142371763

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

5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfanylpiperazin-1-yl)propyl]indole-2-carbonitrile (PubChem CID 142371763) has the molecular formula C32H40F3N9S2 and a molecular weight of 671.86 g/mol. Its IUPAC name is 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfanylpiperazin-1-yl)propyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfanylpiperazin-1-yl)propyl]indole-2-carbonitrile
• PubChem CID: 142371763
• Molecular Formula: C32H40F3N9S2
• Molecular Weight: 671.86 g/mol
• Exact Mass: 671.28
• IUPAC Name: 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfanylpiperazin-1-yl)propyl]indole-2-carbonitrile
• SMILES: CSN1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(N)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
• InChI: InChI=1S/C32H40F3N9S2/c1-20(42-10-12-43(45-3)13-11-42)18-44-24(17-36)14-26-21(2)22(4-5-28(26)44)19-41-8-6-23(7-9-41)38-29-27-15-25(16-32(33,34)35)46-30(27)40-31(37)39-29/h4-5,14-15,20,23H,6-13,16,18-19H2,1-3H3,(H3,37,38,39,40)/t20-/m0/s1
• InChIKey: IWTCYYUQTJUOIM-FQEVSTJZSA-N
• XLogP: 5.87
• TPSA: 102.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.86
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfanylpiperazin-1-yl)propyl]indole-2-carbonitrile (CID 142371763) is 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfanylpiperazin-1-yl)propyl]indole-2-carbonitrile.

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

The canonical SMILES for 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfanylpiperazin-1-yl)propyl]indole-2-carbonitrile is CSN1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(N)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.

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

The InChIKey is IWTCYYUQTJUOIM-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H40F3N9S2/c1-20(42-10-12-43(45-3)13-11-42)18-44-24(17-36)14-26-21(2)22(4-5-28(26)44)19-41-8-6-23(7-9-41)38-29-27-15-25(16-32(33,34)35)46-30(27)40-31(37)39-29/h4-5,14-15,20,23H,6-13,16,18-19H2,1-3H3,(H3,37,38,39,40)/t20-/m0/s1.

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

5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfanylpiperazin-1-yl)propyl]indole-2-carbonitrile has a molecular weight of 671.86 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfanylpiperazin-1-yl)propyl]indole-2-carbonitrile is sourced from PubChem (CID 142371763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).