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

C29H34FN7O2S — CID 134228864

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

N-[2-[2-(dimethylamino)ethylsulfanyl]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 134228864) has the molecular formula C29H34FN7O2S and a molecular weight of 563.70 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethylsulfanyl]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethylsulfanyl]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 134228864
• Molecular Formula: C29H34FN7O2S
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.25
• IUPAC Name: N-[2-[2-(dimethylamino)ethylsulfanyl]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1SCCN(C)C
• InChI: InChI=1S/C29H34FN7O2S/c1-8-27(38)33-23-15-22(25(39-7)16-26(23)40-12-11-36(5)6)35-29-31-10-9-21(34-29)19-13-20(30)28-24(14-19)37(17(2)3)18(4)32-28/h8-10,13-17H,1,11-12H2,2-7H3,(H,33,38)(H,31,34,35)
• InChIKey: GGQUAXDBKVRGRJ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	6.05
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)ethylsulfanyl]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethylsulfanyl]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 134228864) is N-[2-[2-(dimethylamino)ethylsulfanyl]-5-[[4-(7-fluoro-2-methyl-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)ethylsulfanyl]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethylsulfanyl]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1SCCN(C)C.

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

The InChIKey is GGQUAXDBKVRGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O2S/c1-8-27(38)33-23-15-22(25(39-7)16-26(23)40-12-11-36(5)6)35-29-31-10-9-21(34-29)19-13-20(30)28-24(14-19)37(17(2)3)18(4)32-28/h8-10,13-17H,1,11-12H2,2-7H3,(H,33,38)(H,31,34,35).

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

N-[2-[2-(dimethylamino)ethylsulfanyl]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 563.70 g/mol, XLogP of 6.05, 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)ethylsulfanyl]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 134228864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).