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

C31H39FN8O3 — CID 134228765

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 134228765) has the molecular formula C31H39FN8O3 and a molecular weight of 590.70 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 134228765
• Molecular Formula: C31H39FN8O3
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.31
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(OC)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H39FN8O3/c1-10-28(41)35-22-15-23(26(42-8)16-24(22)39(7)12-11-38(5)6)36-31-33-17-27(43-9)29(37-31)20-13-21(32)30-25(14-20)40(18(2)3)19(4)34-30/h10,13-18H,1,11-12H2,2-9H3,(H,35,41)(H,33,36,37)
• InChIKey: DOEZHNTVKLCEFJ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	5.40
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)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 134228765) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(OC)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is DOEZHNTVKLCEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN8O3/c1-10-28(41)35-22-15-23(26(42-8)16-24(22)39(7)12-11-38(5)6)36-31-33-17-27(43-9)29(37-31)20-13-21(32)30-25(14-20)40(18(2)3)19(4)34-30/h10,13-18H,1,11-12H2,2-9H3,(H,35,41)(H,33,36,37).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 590.70 g/mol, XLogP of 5.40, 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)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 134228765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).