(E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide

C28H31ClFN5O3 — CID 53325049

About (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide

(E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide (PubChem CID 53325049) has the molecular formula C28H31ClFN5O3 and a molecular weight of 540.04 g/mol. Its IUPAC name is (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide
• PubChem CID: 53325049
• Molecular Formula: C28H31ClFN5O3
• Molecular Weight: 540.04 g/mol
• Exact Mass: 539.21
• IUPAC Name: (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide
• SMILES: C/C(=C\c1c(C)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C28H31ClFN5O3/c1-19(28(36)31-8-9-35-10-12-37-13-11-35)14-24-20(2)32-18-33-27(24)34-23-6-7-26(25(29)16-23)38-17-21-4-3-5-22(30)15-21/h3-7,14-16,18H,8-13,17H2,1-2H3,(H,31,36)(H,32,33,34)/b19-14+
• InChIKey: ZTCDSBCIETVDQK-XMHGGMMESA-N
• XLogP: 4.75
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.04
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide?

The IUPAC name of (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide (CID 53325049) is (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide?

The canonical SMILES for (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide is C/C(=C\c1c(C)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1)C(=O)NCCN1CCOCC1.

What is the InChIKey of (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide?

The InChIKey is ZTCDSBCIETVDQK-XMHGGMMESA-N. The full InChI is InChI=1S/C28H31ClFN5O3/c1-19(28(36)31-8-9-35-10-12-37-13-11-35)14-24-20(2)32-18-33-27(24)34-23-6-7-26(25(29)16-23)38-17-21-4-3-5-22(30)15-21/h3-7,14-16,18H,8-13,17H2,1-2H3,(H,31,36)(H,32,33,34)/b19-14+.

What are the key properties of (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide?

(E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide has a molecular weight of 540.04 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 53325049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).