N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C26H30F3N7O2 — CID 130197351

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 130197351) has the molecular formula C26H30F3N7O2 and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 130197351
• Molecular Formula: C26H30F3N7O2
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.24
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C26H30F3N7O2/c1-6-25(37)34-19-13-20(22(38-5)14-21(19)36(4)11-10-35(2)3)33-24-15-23(30-16-31-24)32-18-9-7-8-17(12-18)26(27,28)29/h6-9,12-16H,1,10-11H2,2-5H3,(H,34,37)(H2,30,31,32,33)
• InChIKey: MKRQYHFZCMRZJM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
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-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 130197351) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is MKRQYHFZCMRZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O2/c1-6-25(37)34-19-13-20(22(38-5)14-21(19)36(4)11-10-35(2)3)33-24-15-23(30-16-31-24)32-18-9-7-8-17(12-18)26(27,28)29/h6-9,12-16H,1,10-11H2,2-5H3,(H,34,37)(H2,30,31,32,33).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 529.57 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 130197351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).