N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C29H34FN7O4 — CID 134228868

About N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 134228868) has the molecular formula C29H34FN7O4 and a molecular weight of 563.63 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 134228868
• Molecular Formula: C29H34FN7O4
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.27
• IUPAC Name: N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(OC)n(C(C)C)c4c3)n2)c(OC)cc1OCCN(C)C
• InChI: InChI=1S/C29H34FN7O4/c1-8-26(38)32-22-15-21(24(39-6)16-25(22)41-12-11-36(4)5)34-28-31-10-9-20(33-28)18-13-19(30)27-23(14-18)37(17(2)3)29(35-27)40-7/h8-10,13-17H,1,11-12H2,2-7H3,(H,32,38)(H,31,33,34)
• InChIKey: KJCNNUJZULRUCH-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 115.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)ethoxy]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 134228868) is N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(OC)n(C(C)C)c4c3)n2)c(OC)cc1OCCN(C)C.

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

The InChIKey is KJCNNUJZULRUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O4/c1-8-26(38)32-22-15-21(24(39-6)16-25(22)41-12-11-36(4)5)34-28-31-10-9-20(33-28)18-13-19(30)27-23(14-18)37(17(2)3)29(35-27)40-7/h8-10,13-17H,1,11-12H2,2-7H3,(H,32,38)(H,31,33,34).

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

N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 563.63 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 134228868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).