(E)-3-[4-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile

C29H28FN5OS — CID 155512999

About (E)-3-[4-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile

(E)-3-[4-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 155512999) has the molecular formula C29H28FN5OS and a molecular weight of 513.64 g/mol. Its IUPAC name is (E)-3-[4-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
• PubChem CID: 155512999
• Molecular Formula: C29H28FN5OS
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.20
• IUPAC Name: (E)-3-[4-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(F)cc3)CC2)nc2sccc12
• InChI: InChI=1S/C29H28FN5OS/c1-19-16-22(4-3-12-31)17-20(2)26(19)36-27-25-11-15-37-28(25)34-29(33-27)32-24-9-13-35(14-10-24)18-21-5-7-23(30)8-6-21/h3-8,11,15-17,24H,9-10,13-14,18H2,1-2H3,(H,32,33,34)/b4-3+
• InChIKey: PWDWUETYEFDVIC-ONEGZZNKSA-N
• XLogP: 6.85
• TPSA: 74.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
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-[4-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?

The IUPAC name of (E)-3-[4-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile (CID 155512999) is (E)-3-[4-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[4-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[4-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(F)cc3)CC2)nc2sccc12.

What is the InChIKey of (E)-3-[4-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?

The InChIKey is PWDWUETYEFDVIC-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H28FN5OS/c1-19-16-22(4-3-12-31)17-20(2)26(19)36-27-25-11-15-37-28(25)34-29(33-27)32-24-9-13-35(14-10-24)18-21-5-7-23(30)8-6-21/h3-8,11,15-17,24H,9-10,13-14,18H2,1-2H3,(H,32,33,34)/b4-3+.

What are the key properties of (E)-3-[4-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?

(E)-3-[4-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 513.64 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 155512999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).