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

C27H29F3N6O2S — CID 90453184

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

1-[(2S)-3-hydroxy-2-methoxypropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 90453184) has the molecular formula C27H29F3N6O2S and a molecular weight of 558.63 g/mol. Its IUPAC name is 1-[(2S)-3-hydroxy-2-methoxypropyl]-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)-3-hydroxy-2-methoxypropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 90453184
• Molecular Formula: C27H29F3N6O2S
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.20
• IUPAC Name: 1-[(2S)-3-hydroxy-2-methoxypropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: CO[C@H](CO)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21
• InChI: InChI=1S/C27H29F3N6O2S/c1-38-21(15-37)14-36-20(12-31)9-18-8-17(2-3-24(18)36)13-35-6-4-19(5-7-35)34-25-23-10-22(11-27(28,29)30)39-26(23)33-16-32-25/h2-3,8-10,16,19,21,37H,4-7,11,13-15H2,1H3,(H,32,33,34)/t21-/m0/s1
• InChIKey: QXVQPHOTRMOPJS-NRFANRHFSA-N
• XLogP: 4.71
• TPSA: 99.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-hydroxy-2-methoxypropyl]-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)-3-hydroxy-2-methoxypropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 90453184) is 1-[(2S)-3-hydroxy-2-methoxypropyl]-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)-3-hydroxy-2-methoxypropyl]-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)-3-hydroxy-2-methoxypropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is CO[C@H](CO)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.

What is the InChIKey of 1-[(2S)-3-hydroxy-2-methoxypropyl]-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 QXVQPHOTRMOPJS-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29F3N6O2S/c1-38-21(15-37)14-36-20(12-31)9-18-8-17(2-3-24(18)36)13-35-6-4-19(5-7-35)34-25-23-10-22(11-27(28,29)30)39-26(23)33-16-32-25/h2-3,8-10,16,19,21,37H,4-7,11,13-15H2,1H3,(H,32,33,34)/t21-/m0/s1.

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

1-[(2S)-3-hydroxy-2-methoxypropyl]-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 558.63 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-hydroxy-2-methoxypropyl]-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 90453184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).