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

C29H30F3N7O3S — CID 130376012

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

6-methoxy-1-[[(2S)-5-oxomorpholin-2-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 130376012) has the molecular formula C29H30F3N7O3S and a molecular weight of 613.67 g/mol. Its IUPAC name is 6-methoxy-1-[[(2S)-5-oxomorpholin-2-yl]methyl]-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: 6-methoxy-1-[[(2S)-5-oxomorpholin-2-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 130376012
• Molecular Formula: C29H30F3N7O3S
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.21
• IUPAC Name: 6-methoxy-1-[[(2S)-5-oxomorpholin-2-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: COc1cc2c(cc1CN1CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC1)cc(C#N)n2C[C@@H]1CNC(=O)CO1
• InChI: InChI=1S/C29H30F3N7O3S/c1-41-25-9-24-17(7-20(11-33)39(24)14-21-12-34-26(40)15-42-21)6-18(25)13-38-4-2-19(3-5-38)37-27-23-8-22(10-29(30,31)32)43-28(23)36-16-35-27/h6-9,16,19,21H,2-5,10,12-15H2,1H3,(H,34,40)(H,35,36,37)/t21-/m0/s1
• InChIKey: UDKRLVSJJAYBLL-NRFANRHFSA-N
• XLogP: 4.22
• TPSA: 117.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-[[(2S)-5-oxomorpholin-2-yl]methyl]-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 6-methoxy-1-[[(2S)-5-oxomorpholin-2-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 130376012) is 6-methoxy-1-[[(2S)-5-oxomorpholin-2-yl]methyl]-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 6-methoxy-1-[[(2S)-5-oxomorpholin-2-yl]methyl]-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 6-methoxy-1-[[(2S)-5-oxomorpholin-2-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is COc1cc2c(cc1CN1CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC1)cc(C#N)n2C[C@@H]1CNC(=O)CO1.

What is the InChIKey of 6-methoxy-1-[[(2S)-5-oxomorpholin-2-yl]methyl]-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 UDKRLVSJJAYBLL-NRFANRHFSA-N. The full InChI is InChI=1S/C29H30F3N7O3S/c1-41-25-9-24-17(7-20(11-33)39(24)14-21-12-34-26(40)15-42-21)6-18(25)13-38-4-2-19(3-5-38)37-27-23-8-22(10-29(30,31)32)43-28(23)36-16-35-27/h6-9,16,19,21H,2-5,10,12-15H2,1H3,(H,34,40)(H,35,36,37)/t21-/m0/s1.

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

6-methoxy-1-[[(2S)-5-oxomorpholin-2-yl]methyl]-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 613.67 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-1-[[(2S)-5-oxomorpholin-2-yl]methyl]-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 130376012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).