N-[(3S,4S)-1-benzyl-3-(3-cyclopentylpropyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;(3R,4R)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;(3S,4S)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-ethylthieno[2,3-b]pyridin-4-amine;bis(sulfur dioxide)

C108H132F9N19O5S6 — CID 158211925

About N-[(3S,4S)-1-benzyl-3-(3-cyclopentylpropyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;(3R,4R)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;(3S,4S)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-ethylthieno[2,3-b]pyridin-4-amine;bis(sulfur dioxide)

N-[(3S,4S)-1-benzyl-3-(3-cyclopentylpropyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;(3R,4R)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;(3S,4S)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-ethylthieno[2,3-b]pyridin-4-amine;bis(sulfur dioxide) (PubChem CID 158211925) has the molecular formula C108H132F9N19O5S6 and a molecular weight of 2139.76 g/mol. Its IUPAC name is N-[(3S,4S)-1-benzyl-3-(3-cyclopentylpropyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;(3R,4R)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;(3S,4S)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-ethylthieno[2,3-b]pyridin-4-amine;bis(sulfur dioxide).

Molecular Properties

• Compound Name: N-[(3S,4S)-1-benzyl-3-(3-cyclopentylpropyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;(3R,4R)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;(3S,4S)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-ethylthieno[2,3-b]pyridin-4-amine;bis(sulfur dioxide)
• PubChem CID: 158211925
• Molecular Formula: C108H132F9N19O5S6
• Molecular Weight: 2139.76 g/mol
• Exact Mass: 2137.88
• IUPAC Name: N-[(3S,4S)-1-benzyl-3-(3-cyclopentylpropyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;(3R,4R)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;(3S,4S)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-ethylthieno[2,3-b]pyridin-4-amine;bis(sulfur dioxide)
• SMILES: CCc1cc2c(N[C@H]3CCN(Cc4ccccc4)C[C@@H]3OCc3ccccc3)ccnc2s1.CN1CCC[C@H]1CN[C@@H]1CN(Cc2ccccc2)CC[C@H]1Nc1ncnc2sc(CC(F)(F)F)cc12.CN1CCC[C@H]1CN[C@H]1CN(Cc2ccccc2)CC[C@@H]1Nc1ncnc2sc(CC(F)(F)F)cc12.FC(F)(F)Cc1cc2c(N[C@H]3CCN(Cc4ccccc4)C[C@@H]3CCCC3CCCC3)ncnc2s1.O=S=O.O=S=O
• InChI: InChI=1S/C28H35F3N4S.C28H31N3OS.2C26H33F3N6S.2O2S/c29-28(30,31)16-23-15-24-26(32-19-33-27(24)36-23)34-25-13-14-35(17-21-9-2-1-3-10-21)18-22(25)12-6-11-20-7-4-5-8-20;1-2-23-17-24-25(13-15-29-28(24)33-23)30-26-14-16-31(18-21-9-5-3-6-10-21)19-27(26)32-20-22-11-7-4-8-12-22;2*1-34-10-5-8-19(34)14-30-23-16-35(15-18-6-3-2-4-7-18)11-9-22(23)33-24-21-12-20(13-26(27,28)29)36-25(21)32-17-31-24;2*1-3-2/h1-3,9-10,15,19-20,22,25H,4-8,11-14,16-18H2,(H,32,33,34);3-13,15,17,26-27H,2,14,16,18-20H2,1H3,(H,29,30);2*2-4,6-7,12,17,19,22-23,30H,5,8-11,13-16H2,1H3,(H,31,32,33);;/t22-,25-;26-,27-;19-,22+,23+;19-,22-,23-;;/m0000../s1
• InChIKey: GCEKPHNCRCMYET-VCJIWSMOSA-N
• XLogP: 21.32
• TPSA: 259.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 33
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2139.76
LogP ≤ 5	21.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-benzyl-3-(3-cyclopentylpropyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;(3R,4R)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;(3S,4S)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-ethylthieno[2,3-b]pyridin-4-amine;bis(sulfur dioxide)?

The IUPAC name of N-[(3S,4S)-1-benzyl-3-(3-cyclopentylpropyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;(3R,4R)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;(3S,4S)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-ethylthieno[2,3-b]pyridin-4-amine;bis(sulfur dioxide) (CID 158211925) is N-[(3S,4S)-1-benzyl-3-(3-cyclopentylpropyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;(3R,4R)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;(3S,4S)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-ethylthieno[2,3-b]pyridin-4-amine;bis(sulfur dioxide).

What is the SMILES notation for N-[(3S,4S)-1-benzyl-3-(3-cyclopentylpropyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;(3R,4R)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;(3S,4S)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-ethylthieno[2,3-b]pyridin-4-amine;bis(sulfur dioxide)?

The canonical SMILES for N-[(3S,4S)-1-benzyl-3-(3-cyclopentylpropyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;(3R,4R)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;(3S,4S)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-ethylthieno[2,3-b]pyridin-4-amine;bis(sulfur dioxide) is CCc1cc2c(N[C@H]3CCN(Cc4ccccc4)C[C@@H]3OCc3ccccc3)ccnc2s1.CN1CCC[C@H]1CN[C@@H]1CN(Cc2ccccc2)CC[C@H]1Nc1ncnc2sc(CC(F)(F)F)cc12.CN1CCC[C@H]1CN[C@H]1CN(Cc2ccccc2)CC[C@@H]1Nc1ncnc2sc(CC(F)(F)F)cc12.FC(F)(F)Cc1cc2c(N[C@H]3CCN(Cc4ccccc4)C[C@@H]3CCCC3CCCC3)ncnc2s1.O=S=O.O=S=O.

What is the InChIKey of N-[(3S,4S)-1-benzyl-3-(3-cyclopentylpropyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;(3R,4R)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;(3S,4S)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-ethylthieno[2,3-b]pyridin-4-amine;bis(sulfur dioxide)?

The InChIKey is GCEKPHNCRCMYET-VCJIWSMOSA-N. The full InChI is InChI=1S/C28H35F3N4S.C28H31N3OS.2C26H33F3N6S.2O2S/c29-28(30,31)16-23-15-24-26(32-19-33-27(24)36-23)34-25-13-14-35(17-21-9-2-1-3-10-21)18-22(25)12-6-11-20-7-4-5-8-20;1-2-23-17-24-25(13-15-29-28(24)33-23)30-26-14-16-31(18-21-9-5-3-6-10-21)19-27(26)32-20-22-11-7-4-8-12-22;2*1-34-10-5-8-19(34)14-30-23-16-35(15-18-6-3-2-4-7-18)11-9-22(23)33-24-21-12-20(13-26(27,28)29)36-25(21)32-17-31-24;2*1-3-2/h1-3,9-10,15,19-20,22,25H,4-8,11-14,16-18H2,(H,32,33,34);3-13,15,17,26-27H,2,14,16,18-20H2,1H3,(H,29,30);2*2-4,6-7,12,17,19,22-23,30H,5,8-11,13-16H2,1H3,(H,31,32,33);;/t22-,25-;26-,27-;19-,22+,23+;19-,22-,23-;;/m0000../s1.

What are the key properties of N-[(3S,4S)-1-benzyl-3-(3-cyclopentylpropyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;(3R,4R)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;(3S,4S)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-ethylthieno[2,3-b]pyridin-4-amine;bis(sulfur dioxide)?

N-[(3S,4S)-1-benzyl-3-(3-cyclopentylpropyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;(3R,4R)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;(3S,4S)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-ethylthieno[2,3-b]pyridin-4-amine;bis(sulfur dioxide) has a molecular weight of 2139.76 g/mol, XLogP of 21.32, 33 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-1-benzyl-3-(3-cyclopentylpropyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;(3R,4R)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;(3S,4S)-1-benzyl-3-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-ethylthieno[2,3-b]pyridin-4-amine;bis(sulfur dioxide) is sourced from PubChem (CID 158211925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).