(E)-3-[2,6-dimethyl-3-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-2-methylprop-2-enenitrile

C27H31F3N6S — CID 170577945

About (E)-3-[2,6-dimethyl-3-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-2-methylprop-2-enenitrile

(E)-3-[2,6-dimethyl-3-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-2-methylprop-2-enenitrile (PubChem CID 170577945) has the molecular formula C27H31F3N6S and a molecular weight of 528.65 g/mol. Its IUPAC name is (E)-3-[2,6-dimethyl-3-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-2-methylprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[2,6-dimethyl-3-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-2-methylprop-2-enenitrile
• PubChem CID: 170577945
• Molecular Formula: C27H31F3N6S
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.23
• IUPAC Name: (E)-3-[2,6-dimethyl-3-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-2-methylprop-2-enenitrile
• SMILES: CNc1nc(NC2CCN(Cc3ccc(C)c(/C=C(\C)C#N)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C27H31F3N6S/c1-16(14-31)11-22-17(2)5-6-19(18(22)3)15-36-9-7-20(8-10-36)33-24-23-12-21(13-27(28,29)30)37-25(23)35-26(32-4)34-24/h5-6,11-12,20H,7-10,13,15H2,1-4H3,(H2,32,33,34,35)/b16-11+
• InChIKey: FCJCFXVSUKSKKV-LFIBNONCSA-N
• XLogP: 6.46
• TPSA: 76.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-dimethyl-3-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-2-methylprop-2-enenitrile?

The IUPAC name of (E)-3-[2,6-dimethyl-3-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-2-methylprop-2-enenitrile (CID 170577945) is (E)-3-[2,6-dimethyl-3-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-2-methylprop-2-enenitrile.

What is the SMILES notation for (E)-3-[2,6-dimethyl-3-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-2-methylprop-2-enenitrile?

The canonical SMILES for (E)-3-[2,6-dimethyl-3-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-2-methylprop-2-enenitrile is CNc1nc(NC2CCN(Cc3ccc(C)c(/C=C(\C)C#N)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of (E)-3-[2,6-dimethyl-3-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-2-methylprop-2-enenitrile?

The InChIKey is FCJCFXVSUKSKKV-LFIBNONCSA-N. The full InChI is InChI=1S/C27H31F3N6S/c1-16(14-31)11-22-17(2)5-6-19(18(22)3)15-36-9-7-20(8-10-36)33-24-23-12-21(13-27(28,29)30)37-25(23)35-26(32-4)34-24/h5-6,11-12,20H,7-10,13,15H2,1-4H3,(H2,32,33,34,35)/b16-11+.

What are the key properties of (E)-3-[2,6-dimethyl-3-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-2-methylprop-2-enenitrile?

(E)-3-[2,6-dimethyl-3-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-2-methylprop-2-enenitrile has a molecular weight of 528.65 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,6-dimethyl-3-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 170577945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).