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

C29H30F3N7O3S — CID 130376014

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

6-hydroxy-1-[2-[(2S)-5-oxomorpholin-2-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 130376014) has the molecular formula C29H30F3N7O3S and a molecular weight of 613.67 g/mol. Its IUPAC name is 6-hydroxy-1-[2-[(2S)-5-oxomorpholin-2-yl]ethyl]-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-hydroxy-1-[2-[(2S)-5-oxomorpholin-2-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 130376014
• Molecular Formula: C29H30F3N7O3S
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.21
• IUPAC Name: 6-hydroxy-1-[2-[(2S)-5-oxomorpholin-2-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2n1CC[C@H]1CNC(=O)CO1
• InChI: InChI=1S/C29H30F3N7O3S/c30-29(31,32)11-22-9-23-27(35-16-36-28(23)43-22)37-19-1-4-38(5-2-19)14-18-7-17-8-20(12-33)39(24(17)10-25(18)40)6-3-21-13-34-26(41)15-42-21/h7-10,16,19,21,40H,1-6,11,13-15H2,(H,34,41)(H,35,36,37)/t21-/m0/s1
• InChIKey: SAJMDQZQCRDKTE-NRFANRHFSA-N
• XLogP: 4.31
• TPSA: 128.33 Ų
• H-Bond Donors: 3
• 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	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-[2-[(2S)-5-oxomorpholin-2-yl]ethyl]-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-hydroxy-1-[2-[(2S)-5-oxomorpholin-2-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 130376014) is 6-hydroxy-1-[2-[(2S)-5-oxomorpholin-2-yl]ethyl]-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-hydroxy-1-[2-[(2S)-5-oxomorpholin-2-yl]ethyl]-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-hydroxy-1-[2-[(2S)-5-oxomorpholin-2-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2n1CC[C@H]1CNC(=O)CO1.

What is the InChIKey of 6-hydroxy-1-[2-[(2S)-5-oxomorpholin-2-yl]ethyl]-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 SAJMDQZQCRDKTE-NRFANRHFSA-N. The full InChI is InChI=1S/C29H30F3N7O3S/c30-29(31,32)11-22-9-23-27(35-16-36-28(23)43-22)37-19-1-4-38(5-2-19)14-18-7-17-8-20(12-33)39(24(17)10-25(18)40)6-3-21-13-34-26(41)15-42-21/h7-10,16,19,21,40H,1-6,11,13-15H2,(H,34,41)(H,35,36,37)/t21-/m0/s1.

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

6-hydroxy-1-[2-[(2S)-5-oxomorpholin-2-yl]ethyl]-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 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-1-[2-[(2S)-5-oxomorpholin-2-yl]ethyl]-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 130376014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).