N-[5-[[6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C26H30N8O2 — CID 135369267

About N-[5-[[6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 135369267) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[5-[[6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 135369267
• Molecular Formula: C26H30N8O2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.25
• IUPAC Name: N-[5-[[6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-n3cnc4ccccc43)ncn2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C26H30N8O2/c1-6-26(35)31-19-13-20(23(36-5)14-22(19)33(4)12-11-32(2)3)30-24-15-25(28-16-27-24)34-17-29-18-9-7-8-10-21(18)34/h6-10,13-17H,1,11-12H2,2-5H3,(H,31,35)(H,27,28,30)
• InChIKey: UPJVUQWXPHUQPN-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.69
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-[5-[[6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 135369267) is N-[5-[[6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-n3cnc4ccccc43)ncn2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is UPJVUQWXPHUQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-6-26(35)31-19-13-20(23(36-5)14-22(19)33(4)12-11-32(2)3)30-24-15-25(28-16-27-24)34-17-29-18-9-7-8-10-21(18)34/h6-10,13-17H,1,11-12H2,2-5H3,(H,31,35)(H,27,28,30).

What are the key properties of N-[5-[[6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 486.58 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 135369267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).