(Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-1-(4-ethylpiperazin-1-yl)-2-fluoroprop-2-en-1-one

C27H28ClF2N5O2 — CID 53322414

About (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-1-(4-ethylpiperazin-1-yl)-2-fluoroprop-2-en-1-one

(Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-1-(4-ethylpiperazin-1-yl)-2-fluoroprop-2-en-1-one (PubChem CID 53322414) has the molecular formula C27H28ClF2N5O2 and a molecular weight of 528.00 g/mol. Its IUPAC name is (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-1-(4-ethylpiperazin-1-yl)-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-1-(4-ethylpiperazin-1-yl)-2-fluoroprop-2-en-1-one
• PubChem CID: 53322414
• Molecular Formula: C27H28ClF2N5O2
• Molecular Weight: 528.00 g/mol
• Exact Mass: 527.19
• IUPAC Name: (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-1-(4-ethylpiperazin-1-yl)-2-fluoroprop-2-en-1-one
• SMILES: CCN1CCN(C(=O)/C(F)=C/c2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)CC1
• InChI: InChI=1S/C27H28ClF2N5O2/c1-3-34-9-11-35(12-10-34)27(36)24(30)15-22-18(2)31-17-32-26(22)33-21-7-8-25(23(28)14-21)37-16-19-5-4-6-20(29)13-19/h4-8,13-15,17H,3,9-12,16H2,1-2H3,(H,31,32,33)/b24-15-
• InChIKey: DDUXEFVABXYEDJ-IWIPYMOSSA-N
• XLogP: 5.37
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.00
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-1-(4-ethylpiperazin-1-yl)-2-fluoroprop-2-en-1-one?

The IUPAC name of (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-1-(4-ethylpiperazin-1-yl)-2-fluoroprop-2-en-1-one (CID 53322414) is (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-1-(4-ethylpiperazin-1-yl)-2-fluoroprop-2-en-1-one.

What is the SMILES notation for (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-1-(4-ethylpiperazin-1-yl)-2-fluoroprop-2-en-1-one?

The canonical SMILES for (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-1-(4-ethylpiperazin-1-yl)-2-fluoroprop-2-en-1-one is CCN1CCN(C(=O)/C(F)=C/c2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)CC1.

What is the InChIKey of (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-1-(4-ethylpiperazin-1-yl)-2-fluoroprop-2-en-1-one?

The InChIKey is DDUXEFVABXYEDJ-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H28ClF2N5O2/c1-3-34-9-11-35(12-10-34)27(36)24(30)15-22-18(2)31-17-32-26(22)33-21-7-8-25(23(28)14-21)37-16-19-5-4-6-20(29)13-19/h4-8,13-15,17H,3,9-12,16H2,1-2H3,(H,31,32,33)/b24-15-.

What are the key properties of (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-1-(4-ethylpiperazin-1-yl)-2-fluoroprop-2-en-1-one?

(Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-1-(4-ethylpiperazin-1-yl)-2-fluoroprop-2-en-1-one has a molecular weight of 528.00 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-1-(4-ethylpiperazin-1-yl)-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 53322414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).