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

C30H35F3N8O2 — CID 134228509

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 134228509) has the molecular formula C30H35F3N8O2 and a molecular weight of 596.66 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 134228509
• Molecular Formula: C30H35F3N8O2
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.28
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3ccc4nc(C(F)(F)F)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H35F3N8O2/c1-8-27(42)35-22-16-23(26(43-7)17-24(22)40(6)14-13-39(4)5)38-29-34-12-11-20(37-29)19-9-10-21-25(15-19)41(18(2)3)28(36-21)30(31,32)33/h8-12,15-18H,1,13-14H2,2-7H3,(H,35,42)(H,34,37,38)
• InChIKey: HGTFXYZNRUBINY-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[4-[3-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 134228509) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3ccc4nc(C(F)(F)F)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is HGTFXYZNRUBINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O2/c1-8-27(42)35-22-16-23(26(43-7)17-24(22)40(6)14-13-39(4)5)38-29-34-12-11-20(37-29)19-9-10-21-25(15-19)41(18(2)3)28(36-21)30(31,32)33/h8-12,15-18H,1,13-14H2,2-7H3,(H,35,42)(H,34,37,38).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 596.66 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 134228509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).