(E)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylprop-2-enamide

C24H22N6OS — CID 122316748

About (E)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 122316748) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is (E)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 122316748
• Molecular Formula: C24H22N6OS
• Molecular Weight: 442.55 g/mol
• Exact Mass: 442.16
• IUPAC Name: (E)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylprop-2-enamide
• SMILES: Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)/C=C/c4cccs4)cc3)nc(C)n2)c1
• InChI: InChI=1S/C24H22N6OS/c1-16-11-12-25-21(14-16)30-23-15-22(26-17(2)27-23)28-18-5-7-19(8-6-18)29-24(31)10-9-20-4-3-13-32-20/h3-15H,1-2H3,(H,29,31)(H2,25,26,27,28,30)/b10-9+
• InChIKey: WBGLZTFFJRQKJM-MDZDMXLPSA-N
• XLogP: 5.69
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of (E)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylprop-2-enamide (CID 122316748) is (E)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylprop-2-enamide?

The canonical SMILES for (E)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylprop-2-enamide is Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)/C=C/c4cccs4)cc3)nc(C)n2)c1.

What is the InChIKey of (E)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylprop-2-enamide?

The InChIKey is WBGLZTFFJRQKJM-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-16-11-12-25-21(14-16)30-23-15-22(26-17(2)27-23)28-18-5-7-19(8-6-18)29-24(31)10-9-20-4-3-13-32-20/h3-15H,1-2H3,(H,29,31)(H2,25,26,27,28,30)/b10-9+.

What are the key properties of (E)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylprop-2-enamide?

(E)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 442.55 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 122316748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).