N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide

C30H32F3N7O3 — CID 163686656

About N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide

N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide (PubChem CID 163686656) has the molecular formula C30H32F3N7O3 and a molecular weight of 595.63 g/mol. Its IUPAC name is N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
• PubChem CID: 163686656
• Molecular Formula: C30H32F3N7O3
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.25
• IUPAC Name: N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
• SMILES: [H]/N=C(\c1ccc(CNC(=O)c2ccc(OCC)c(C(F)(F)F)c2)cc1)c1c(N)ncnc1NC1CCCN(C(=O)C=C)C1
• InChI: InChI=1S/C30H32F3N7O3/c1-3-24(41)40-13-5-6-21(16-40)39-28-25(27(35)37-17-38-28)26(34)19-9-7-18(8-10-19)15-36-29(42)20-11-12-23(43-4-2)22(14-20)30(31,32)33/h3,7-12,14,17,21,34H,1,4-6,13,15-16H2,2H3,(H,36,42)(H3,35,37,38,39)/b34-26+
• InChIKey: JPLDQBQFECGRAQ-JJNGWGCYSA-N
• XLogP: 4.41
• TPSA: 146.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide (CID 163686656) is N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide is [H]/N=C(\c1ccc(CNC(=O)c2ccc(OCC)c(C(F)(F)F)c2)cc1)c1c(N)ncnc1NC1CCCN(C(=O)C=C)C1.

What is the InChIKey of N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide?

The InChIKey is JPLDQBQFECGRAQ-JJNGWGCYSA-N. The full InChI is InChI=1S/C30H32F3N7O3/c1-3-24(41)40-13-5-6-21(16-40)39-28-25(27(35)37-17-38-28)26(34)19-9-7-18(8-10-19)15-36-29(42)20-11-12-23(43-4-2)22(14-20)30(31,32)33/h3,7-12,14,17,21,34H,1,4-6,13,15-16H2,2H3,(H,36,42)(H3,35,37,38,39)/b34-26+.

What are the key properties of N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide?

N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide has a molecular weight of 595.63 g/mol, XLogP of 4.41, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 163686656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).