N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C31H33F3N6O3 — CID 139504689

About N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 139504689) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 139504689
• Molecular Formula: C31H33F3N6O3
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.26
• IUPAC Name: N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ncc2C2=CCOCC2)c1
• InChI: InChI=1S/C31H33F3N6O3/c1-3-28(41)36-23-5-4-6-25(17-23)43-29-26(21-9-15-42-16-10-21)19-35-30(38-29)37-24-8-7-22(27(18-24)31(32,33)34)20-40-13-11-39(2)12-14-40/h3-9,17-19H,1,10-16,20H2,2H3,(H,36,41)(H,35,37,38)
• InChIKey: QJSSAVQAQZEDLG-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
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 N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 139504689) is N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ncc2C2=CCOCC2)c1.

What is the InChIKey of N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The InChIKey is QJSSAVQAQZEDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-3-28(41)36-23-5-4-6-25(17-23)43-29-26(21-9-15-42-16-10-21)19-35-30(38-29)37-24-8-7-22(27(18-24)31(32,33)34)20-40-13-11-39(2)12-14-40/h3-9,17-19H,1,10-16,20H2,2H3,(H,36,41)(H,35,37,38).

What are the key properties of N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 594.64 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 139504689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).