N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide

C33H36ClFN6O3 — CID 72541700

About N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide

N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide (PubChem CID 72541700) has the molecular formula C33H36ClFN6O3 and a molecular weight of 619.14 g/mol. Its IUPAC name is N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide
• PubChem CID: 72541700
• Molecular Formula: C33H36ClFN6O3
• Molecular Weight: 619.14 g/mol
• Exact Mass: 618.25
• IUPAC Name: N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide
• SMILES: CCCOCCN(C)CC=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
• InChI: InChI=1S/C33H36ClFN6O3/c1-3-16-43-17-15-41(2)14-6-11-33(42)40-27-10-5-9-26(19-27)38-31-21-32(37-23-36-31)39-28-12-13-30(29(34)20-28)44-22-24-7-4-8-25(35)18-24/h4-13,18-21,23H,3,14-17,22H2,1-2H3,(H,40,42)(H2,36,37,38,39)
• InChIKey: JTLHZQFJJXQDLG-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.14
LogP ≤ 5	7.19
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 N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide?

The IUPAC name of N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide (CID 72541700) is N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide.

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

The canonical SMILES for N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide is CCCOCCN(C)CC=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1.

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

The InChIKey is JTLHZQFJJXQDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN6O3/c1-3-16-43-17-15-41(2)14-6-11-33(42)40-27-10-5-9-26(19-27)38-31-21-32(37-23-36-31)39-28-12-13-30(29(34)20-28)44-22-24-7-4-8-25(35)18-24/h4-13,18-21,23H,3,14-17,22H2,1-2H3,(H,40,42)(H2,36,37,38,39).

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

N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide has a molecular weight of 619.14 g/mol, XLogP of 7.19, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide is sourced from PubChem (CID 72541700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).