6-hydroxy-1-[[(2R)-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

C28H28F3N7O3S — CID 130376011

About 6-hydroxy-1-[[(2R)-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-hydroxy-1-[[(2R)-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 130376011) has the molecular formula C28H28F3N7O3S and a molecular weight of 599.64 g/mol. Its IUPAC name is 6-hydroxy-1-[[(2R)-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-hydroxy-1-[[(2R)-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: 130376011
• Molecular Formula: C28H28F3N7O3S
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.19
• IUPAC Name: 6-hydroxy-1-[[(2R)-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: N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2n1C[C@H]1CNC(=O)CO1
• InChI: InChI=1S/C28H28F3N7O3S/c29-28(30,31)9-21-7-22-26(34-15-35-27(22)42-21)36-18-1-3-37(4-2-18)12-17-5-16-6-19(10-32)38(23(16)8-24(17)39)13-20-11-33-25(40)14-41-20/h5-8,15,18,20,39H,1-4,9,11-14H2,(H,33,40)(H,34,35,36)/t20-/m1/s1
• InChIKey: RHKUJBXKJUWGBB-HXUWFJFHSA-N
• XLogP: 3.92
• TPSA: 128.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	3.92
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-[[(2R)-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-hydroxy-1-[[(2R)-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 130376011) is 6-hydroxy-1-[[(2R)-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-hydroxy-1-[[(2R)-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-hydroxy-1-[[(2R)-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 N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2n1C[C@H]1CNC(=O)CO1.

What is the InChIKey of 6-hydroxy-1-[[(2R)-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 RHKUJBXKJUWGBB-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H28F3N7O3S/c29-28(30,31)9-21-7-22-26(34-15-35-27(22)42-21)36-18-1-3-37(4-2-18)12-17-5-16-6-19(10-32)38(23(16)8-24(17)39)13-20-11-33-25(40)14-41-20/h5-8,15,18,20,39H,1-4,9,11-14H2,(H,33,40)(H,34,35,36)/t20-/m1/s1.

What are the key properties of 6-hydroxy-1-[[(2R)-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-hydroxy-1-[[(2R)-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 599.64 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-1-[[(2R)-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 130376011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).