2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C31H26F3N7O4 — CID 71556703

About 2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 71556703) has the molecular formula C31H26F3N7O4 and a molecular weight of 617.59 g/mol. Its IUPAC name is 2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
• PubChem CID: 71556703
• Molecular Formula: C31H26F3N7O4
• Molecular Weight: 617.59 g/mol
• Exact Mass: 617.20
• IUPAC Name: 2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
• SMILES: C=CC(=O)NCC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
• InChI: InChI=1S/C31H26F3N7O4/c1-3-26(42)35-17-27(43)38-21-8-5-9-22(13-21)41-30-36-15-24(16-37-30)40-29(45)25-14-23(11-10-18(25)2)39-28(44)19-6-4-7-20(12-19)31(32,33)34/h3-16H,1,17H2,2H3,(H,35,42)(H,38,43)(H,39,44)(H,40,45)(H,36,37,41)
• InChIKey: SMOPKEHQPPXRSH-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 154.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	5
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 2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?

The IUPAC name of 2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 71556703) is 2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

What is the SMILES notation for 2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?

The canonical SMILES for 2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is C=CC(=O)NCC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1.

What is the InChIKey of 2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?

The InChIKey is SMOPKEHQPPXRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N7O4/c1-3-26(42)35-17-27(43)38-21-8-5-9-22(13-21)41-30-36-15-24(16-37-30)40-29(45)25-14-23(11-10-18(25)2)39-28(44)19-6-4-7-20(12-19)31(32,33)34/h3-16H,1,17H2,2H3,(H,35,42)(H,38,43)(H,39,44)(H,40,45)(H,36,37,41).

What are the key properties of 2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?

2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 617.59 g/mol, XLogP of 5.29, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 71556703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).