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

C31H39FN8O2S — CID 155017657

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methylsulfanyl-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-methylsulfanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 155017657) has the molecular formula C31H39FN8O2S and a molecular weight of 606.77 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methylsulfanyl-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-methylsulfanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 155017657
• Molecular Formula: C31H39FN8O2S
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.29
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methylsulfanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(SC)n(C(C)C)c4c3)n2)c(OCC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H39FN8O2S/c1-9-28(41)34-23-17-24(27(42-10-2)18-25(23)39(7)14-13-38(5)6)36-30-33-12-11-22(35-30)20-15-21(32)29-26(16-20)40(19(3)4)31(37-29)43-8/h9,11-12,15-19H,1,10,13-14H2,2-8H3,(H,34,41)(H,33,35,36)
• InChIKey: UALLACQYCKXMST-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-methylsulfanyl-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-methylsulfanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 155017657) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(SC)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-methylsulfanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is UALLACQYCKXMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN8O2S/c1-9-28(41)34-23-17-24(27(42-10-2)18-25(23)39(7)14-13-38(5)6)36-30-33-12-11-22(35-30)20-15-21(32)29-26(16-20)40(19(3)4)31(37-29)43-8/h9,11-12,15-19H,1,10,13-14H2,2-8H3,(H,34,41)(H,33,35,36).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methylsulfanyl-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-methylsulfanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 606.77 g/mol, XLogP of 6.20, 13 rotatable bonds, 2 hydrogen bond donors, and 10 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-methylsulfanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155017657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).