1-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]but-3-en-2-one

C27H28FN5O4 — CID 146801377

About 1-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]but-3-en-2-one

1-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]but-3-en-2-one (PubChem CID 146801377) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]but-3-en-2-one
• PubChem CID: 146801377
• Molecular Formula: C27H28FN5O4
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.21
• IUPAC Name: 1-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1ccccc1Oc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1F
• InChI: InChI=1S/C27H28FN5O4/c1-4-21(35)15-19-7-5-6-8-24(19)37-26-22(28)17-29-27(31-26)30-23-10-9-20(16-25(23)36-3)33-13-11-32(12-14-33)18(2)34/h4-10,16-17H,1,11-15H2,2-3H3,(H,29,30,31)
• InChIKey: RXYXRBONPWUHDM-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]but-3-en-2-one?

The IUPAC name of 1-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]but-3-en-2-one (CID 146801377) is 1-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]but-3-en-2-one.

What is the SMILES notation for 1-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]but-3-en-2-one?

The canonical SMILES for 1-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]but-3-en-2-one is C=CC(=O)Cc1ccccc1Oc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1F.

What is the InChIKey of 1-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]but-3-en-2-one?

The InChIKey is RXYXRBONPWUHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-4-21(35)15-19-7-5-6-8-24(19)37-26-22(28)17-29-27(31-26)30-23-10-9-20(16-25(23)36-3)33-13-11-32(12-14-33)18(2)34/h4-10,16-17H,1,11-15H2,2-3H3,(H,29,30,31).

What are the key properties of 1-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]but-3-en-2-one?

1-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]but-3-en-2-one has a molecular weight of 505.55 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]but-3-en-2-one is sourced from PubChem (CID 146801377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).