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

C34H36N6O3S — CID 151599917

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

(E)-3-[3,5-dimethyl-4-[5-(2-methyl-4-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile (PubChem CID 151599917) has the molecular formula C34H36N6O3S and a molecular weight of 608.77 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-4-[5-(2-methyl-4-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3,5-dimethyl-4-[5-(2-methyl-4-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
• PubChem CID: 151599917
• Molecular Formula: C34H36N6O3S
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.26
• IUPAC Name: (E)-3-[3,5-dimethyl-4-[5-(2-methyl-4-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
• SMILES: Cc1cc(-c2cnc(NC3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)nc2Oc2c(C)cc(/C=C/C#N)cc2C)ccn1
• InChI: InChI=1S/C34H36N6O3S/c1-23-18-27(6-5-14-35)19-24(2)32(23)43-33-31(28-11-15-36-25(3)20-28)21-37-34(39-33)38-29-12-16-40(17-13-29)22-26-7-9-30(10-8-26)44(4,41)42/h5-11,15,18-21,29H,12-13,16-17,22H2,1-4H3,(H,37,38,39)/b6-5+
• InChIKey: QKGOTLOKOWPTSX-AATRIKPKSA-N
• XLogP: 6.27
• 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	608.77
LogP ≤ 5	6.27
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-[5-(2-methyl-4-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?

The IUPAC name of (E)-3-[3,5-dimethyl-4-[5-(2-methyl-4-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile (CID 151599917) is (E)-3-[3,5-dimethyl-4-[5-(2-methyl-4-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile.

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

The canonical SMILES for (E)-3-[3,5-dimethyl-4-[5-(2-methyl-4-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile is Cc1cc(-c2cnc(NC3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)nc2Oc2c(C)cc(/C=C/C#N)cc2C)ccn1.

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

The InChIKey is QKGOTLOKOWPTSX-AATRIKPKSA-N. The full InChI is InChI=1S/C34H36N6O3S/c1-23-18-27(6-5-14-35)19-24(2)32(23)43-33-31(28-11-15-36-25(3)20-28)21-37-34(39-33)38-29-12-16-40(17-13-29)22-26-7-9-30(10-8-26)44(4,41)42/h5-11,15,18-21,29H,12-13,16-17,22H2,1-4H3,(H,37,38,39)/b6-5+.

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

(E)-3-[3,5-dimethyl-4-[5-(2-methyl-4-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile has a molecular weight of 608.77 g/mol, XLogP of 6.27, 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-[5-(2-methyl-4-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 151599917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).