(E)-3-[4-[5-(6-fluoro-3-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile

C33H33FN6O3S — CID 164610357

About (E)-3-[4-[5-(6-fluoro-3-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile

(E)-3-[4-[5-(6-fluoro-3-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 164610357) has the molecular formula C33H33FN6O3S and a molecular weight of 612.73 g/mol. Its IUPAC name is (E)-3-[4-[5-(6-fluoro-3-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-[5-(6-fluoro-3-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
• PubChem CID: 164610357
• Molecular Formula: C33H33FN6O3S
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.23
• IUPAC Name: (E)-3-[4-[5-(6-fluoro-3-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1ccc(F)nc1
• InChI: InChI=1S/C33H33FN6O3S/c1-22-17-25(5-4-14-35)18-23(2)31(22)43-32-29(26-8-11-30(34)36-19-26)20-37-33(39-32)38-27-12-15-40(16-13-27)21-24-6-9-28(10-7-24)44(3,41)42/h4-11,17-20,27H,12-13,15-16,21H2,1-3H3,(H,37,38,39)/b5-4+
• InChIKey: VHMZCQSXEBPVBS-SNAWJCMRSA-N
• XLogP: 6.10
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[5-(6-fluoro-3-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?

The IUPAC name of (E)-3-[4-[5-(6-fluoro-3-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile (CID 164610357) is (E)-3-[4-[5-(6-fluoro-3-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[4-[5-(6-fluoro-3-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[4-[5-(6-fluoro-3-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1ccc(F)nc1.

What is the InChIKey of (E)-3-[4-[5-(6-fluoro-3-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?

The InChIKey is VHMZCQSXEBPVBS-SNAWJCMRSA-N. The full InChI is InChI=1S/C33H33FN6O3S/c1-22-17-25(5-4-14-35)18-23(2)31(22)43-32-29(26-8-11-30(34)36-19-26)20-37-33(39-32)38-27-12-15-40(16-13-27)21-24-6-9-28(10-7-24)44(3,41)42/h4-11,17-20,27H,12-13,15-16,21H2,1-3H3,(H,37,38,39)/b5-4+.

What are the key properties of (E)-3-[4-[5-(6-fluoro-3-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?

(E)-3-[4-[5-(6-fluoro-3-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 612.73 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[5-(6-fluoro-3-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 164610357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).