(E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide

C28H30F3N7O2 — CID 121404148

About (E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide

(E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide (PubChem CID 121404148) has the molecular formula C28H30F3N7O2 and a molecular weight of 553.59 g/mol. Its IUPAC name is (E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide
• PubChem CID: 121404148
• Molecular Formula: C28H30F3N7O2
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.24
• IUPAC Name: (E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide
• SMILES: COc1cc(CCCN(C)C)c(NC(=O)/C=C/C(F)(F)F)cc1Nc1nccc(-c2c3ccccc3nn2C)n1
• InChI: InChI=1S/C28H30F3N7O2/c1-37(2)15-7-8-18-16-24(40-4)23(17-22(18)33-25(39)11-13-28(29,30)31)35-27-32-14-12-21(34-27)26-19-9-5-6-10-20(19)36-38(26)3/h5-6,9-14,16-17H,7-8,15H2,1-4H3,(H,33,39)(H,32,34,35)/b13-11+
• InChIKey: CMSLYIDPTIKDBK-ACCUITESSA-N
• XLogP: 5.33
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	5.33
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 (E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide?

The IUPAC name of (E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide (CID 121404148) is (E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide.

What is the SMILES notation for (E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide?

The canonical SMILES for (E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide is COc1cc(CCCN(C)C)c(NC(=O)/C=C/C(F)(F)F)cc1Nc1nccc(-c2c3ccccc3nn2C)n1.

What is the InChIKey of (E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide?

The InChIKey is CMSLYIDPTIKDBK-ACCUITESSA-N. The full InChI is InChI=1S/C28H30F3N7O2/c1-37(2)15-7-8-18-16-24(40-4)23(17-22(18)33-25(39)11-13-28(29,30)31)35-27-32-14-12-21(34-27)26-19-9-5-6-10-20(19)36-38(26)3/h5-6,9-14,16-17H,7-8,15H2,1-4H3,(H,33,39)(H,32,34,35)/b13-11+.

What are the key properties of (E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide?

(E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide has a molecular weight of 553.59 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 121404148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).