4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide

C32H36N6O3 — CID 91235672

About 4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide

4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide (PubChem CID 91235672) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is 4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: 4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
• PubChem CID: 91235672
• Molecular Formula: C32H36N6O3
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.28
• IUPAC Name: 4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
• SMILES: CCCOCCN(C)CC=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(Oc4ccccc4)cc3)ncn2)c1
• InChI: InChI=1S/C32H36N6O3/c1-3-20-40-21-19-38(2)18-8-13-32(39)37-27-10-7-9-26(22-27)36-31-23-30(33-24-34-31)35-25-14-16-29(17-15-25)41-28-11-5-4-6-12-28/h4-17,22-24H,3,18-21H2,1-2H3,(H,37,39)(H2,33,34,35,36)
• InChIKey: JHPDYTKRNXPDSN-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide?

The IUPAC name of 4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide (CID 91235672) is 4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide.

What is the SMILES notation for 4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide?

The canonical SMILES for 4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide is CCCOCCN(C)CC=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(Oc4ccccc4)cc3)ncn2)c1.

What is the InChIKey of 4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide?

The InChIKey is JHPDYTKRNXPDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-3-20-40-21-19-38(2)18-8-13-32(39)37-27-10-7-9-26(22-27)36-31-23-30(33-24-34-31)35-25-14-16-29(17-15-25)41-28-11-5-4-6-12-28/h4-17,22-24H,3,18-21H2,1-2H3,(H,37,39)(H2,33,34,35,36).

What are the key properties of 4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide?

4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide has a molecular weight of 552.68 g/mol, XLogP of 6.61, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide is sourced from PubChem (CID 91235672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).