methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate

C25H28FN7O4 — CID 174475617

About methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate

methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 174475617) has the molecular formula C25H28FN7O4 and a molecular weight of 509.54 g/mol. Its IUPAC name is methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 174475617
• Molecular Formula: C25H28FN7O4
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.22
• IUPAC Name: methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(N4CCN(C(=O)OC)CC4)cc3)n2)c1
• InChI: InChI=1S/C25H28FN7O4/c1-27-22(34)16-37-20-5-3-4-18(14-20)30-24-28-15-21(26)23(31-24)29-17-6-8-19(9-7-17)32-10-12-33(13-11-32)25(35)36-2/h3-9,14-15H,10-13,16H2,1-2H3,(H,27,34)(H2,28,29,30,31)
• InChIKey: KAUUJFJJXCGUQP-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate (CID 174475617) is methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate is CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(N4CCN(C(=O)OC)CC4)cc3)n2)c1.

What is the InChIKey of methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is KAUUJFJJXCGUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O4/c1-27-22(34)16-37-20-5-3-4-18(14-20)30-24-28-15-21(26)23(31-24)29-17-6-8-19(9-7-17)32-10-12-33(13-11-32)25(35)36-2/h3-9,14-15H,10-13,16H2,1-2H3,(H,27,34)(H2,28,29,30,31).

What are the key properties of methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?

methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 509.54 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 174475617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).