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

C28H31F3N6O3S — CID 90453192

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

1-[(2S)-2,3-dihydroxypropyl]-6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 90453192) has the molecular formula C28H31F3N6O3S and a molecular weight of 588.66 g/mol. Its IUPAC name is 1-[(2S)-2,3-dihydroxypropyl]-6-ethoxy-5-[[4-[[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)-2,3-dihydroxypropyl]-6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 90453192
• Molecular Formula: C28H31F3N6O3S
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.21
• IUPAC Name: 1-[(2S)-2,3-dihydroxypropyl]-6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: CCOc1cc2c(cc1CN1CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC1)cc(C#N)n2C[C@H](O)CO
• InChI: InChI=1S/C28H31F3N6O3S/c1-2-40-25-10-24-17(8-20(12-32)37(24)14-21(39)15-38)7-18(25)13-36-5-3-19(4-6-36)35-26-23-9-22(11-28(29,30)31)41-27(23)34-16-33-26/h7-10,16,19,21,38-39H,2-6,11,13-15H2,1H3,(H,33,34,35)/t21-/m0/s1
• InChIKey: AHBLDEHYHQECFQ-NRFANRHFSA-N
• XLogP: 4.45
• TPSA: 119.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,3-dihydroxypropyl]-6-ethoxy-5-[[4-[[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)-2,3-dihydroxypropyl]-6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 90453192) is 1-[(2S)-2,3-dihydroxypropyl]-6-ethoxy-5-[[4-[[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)-2,3-dihydroxypropyl]-6-ethoxy-5-[[4-[[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)-2,3-dihydroxypropyl]-6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is CCOc1cc2c(cc1CN1CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC1)cc(C#N)n2C[C@H](O)CO.

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

The InChIKey is AHBLDEHYHQECFQ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31F3N6O3S/c1-2-40-25-10-24-17(8-20(12-32)37(24)14-21(39)15-38)7-18(25)13-36-5-3-19(4-6-36)35-26-23-9-22(11-28(29,30)31)41-27(23)34-16-33-26/h7-10,16,19,21,38-39H,2-6,11,13-15H2,1H3,(H,33,34,35)/t21-/m0/s1.

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

1-[(2S)-2,3-dihydroxypropyl]-6-ethoxy-5-[[4-[[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 588.66 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2,3-dihydroxypropyl]-6-ethoxy-5-[[4-[[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 90453192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).