N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide

C26H23F3N8O2 — CID 122475352

About N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide

N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide (PubChem CID 122475352) has the molecular formula C26H23F3N8O2 and a molecular weight of 536.52 g/mol. Its IUPAC name is N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide
• PubChem CID: 122475352
• Molecular Formula: C26H23F3N8O2
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.19
• IUPAC Name: N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(F)cc(-n2cnc(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4F)nc32)c1
• InChI: InChI=1S/C26H23F3N8O2/c1-3-21(38)32-16-10-15(27)11-17(12-16)37-14-31-25(39)18-13-30-26(34-24(18)37)33-19-4-5-20(23(29)22(19)28)36-8-6-35(2)7-9-36/h3-5,10-14H,1,6-9H2,2H3,(H,32,38)(H,30,33,34)
• InChIKey: YBCPCGTZQFLVMN-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide (CID 122475352) is N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(F)cc(-n2cnc(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4F)nc32)c1.

What is the InChIKey of N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide?

The InChIKey is YBCPCGTZQFLVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O2/c1-3-21(38)32-16-10-15(27)11-17(12-16)37-14-31-25(39)18-13-30-26(34-24(18)37)33-19-4-5-20(23(29)22(19)28)36-8-6-35(2)7-9-36/h3-5,10-14H,1,6-9H2,2H3,(H,32,38)(H,30,33,34).

What are the key properties of N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide?

N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide has a molecular weight of 536.52 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 122475352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).