(E)-3-[3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]prop-2-enenitrile

C33H34N6O3S — CID 146964792

About (E)-3-[3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]prop-2-enenitrile

(E)-3-[3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]prop-2-enenitrile (PubChem CID 146964792) has the molecular formula C33H34N6O3S and a molecular weight of 594.74 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
• PubChem CID: 146964792
• Molecular Formula: C33H34N6O3S
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.24
• IUPAC Name: (E)-3-[3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1ccncc1
• InChI: InChI=1S/C33H34N6O3S/c1-23-19-26(5-4-14-34)20-24(2)31(23)42-32-30(27-10-15-35-16-11-27)21-36-33(38-32)37-28-12-17-39(18-13-28)22-25-6-8-29(9-7-25)43(3,40)41/h4-11,15-16,19-21,28H,12-13,17-18,22H2,1-3H3,(H,36,37,38)/b5-4+
• InChIKey: ALHAJJRJKFWBFU-SNAWJCMRSA-N
• XLogP: 5.96
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?

The IUPAC name of (E)-3-[3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]prop-2-enenitrile (CID 146964792) is (E)-3-[3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1ccncc1.

What is the InChIKey of (E)-3-[3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?

The InChIKey is ALHAJJRJKFWBFU-SNAWJCMRSA-N. The full InChI is InChI=1S/C33H34N6O3S/c1-23-19-26(5-4-14-34)20-24(2)31(23)42-32-30(27-10-15-35-16-11-27)21-36-33(38-32)37-28-12-17-39(18-13-28)22-25-6-8-29(9-7-25)43(3,40)41/h4-11,15-16,19-21,28H,12-13,17-18,22H2,1-3H3,(H,36,37,38)/b5-4+.

What are the key properties of (E)-3-[3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?

(E)-3-[3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]prop-2-enenitrile has a molecular weight of 594.74 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 146964792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).