N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C31H39FN8O2 — CID 134228516

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 134228516) has the molecular formula C31H39FN8O2 and a molecular weight of 574.71 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 134228516
• Molecular Formula: C31H39FN8O2
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.32
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OCC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H39FN8O2/c1-9-29(41)35-24-17-25(28(42-10-2)18-26(24)39(8)14-13-38(6)7)37-31-33-12-11-23(36-31)21-15-22(32)30-27(16-21)40(19(3)4)20(5)34-30/h9,11-12,15-19H,1,10,13-14H2,2-8H3,(H,35,41)(H,33,36,37)
• InChIKey: CLYIXHKEJNCSGL-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 134228516) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OCC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is CLYIXHKEJNCSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN8O2/c1-9-29(41)35-24-17-25(28(42-10-2)18-26(24)39(8)14-13-38(6)7)37-31-33-12-11-23(36-31)21-15-22(32)30-27(16-21)40(19(3)4)20(5)34-30/h9,11-12,15-19H,1,10,13-14H2,2-8H3,(H,35,41)(H,33,36,37).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 574.71 g/mol, XLogP of 5.79, 12 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-ethoxy-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 134228516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).