2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-N-methyl-5-(3,3,3-trifluoropropyl)benzene-1,2,4-triamine

C33H40F4N8 — CID 170144501

About 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-N-methyl-5-(3,3,3-trifluoropropyl)benzene-1,2,4-triamine

2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-N-methyl-5-(3,3,3-trifluoropropyl)benzene-1,2,4-triamine (PubChem CID 170144501) has the molecular formula C33H40F4N8 and a molecular weight of 624.73 g/mol. Its IUPAC name is 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-N-methyl-5-(3,3,3-trifluoropropyl)benzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-N-methyl-5-(3,3,3-trifluoropropyl)benzene-1,2,4-triamine
• PubChem CID: 170144501
• Molecular Formula: C33H40F4N8
• Molecular Weight: 624.73 g/mol
• Exact Mass: 624.33
• IUPAC Name: 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-N-methyl-5-(3,3,3-trifluoropropyl)benzene-1,2,4-triamine
• SMILES: C=CC(=C)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(CCC(F)(F)F)cc1N(C)CCN(C)C
• InChI: InChI=1S/C33H40F4N8/c1-9-21(4)39-28-19-27(23(10-12-33(35,36)37)17-29(28)44(8)15-14-43(6)7)42-32-38-13-11-26(41-32)24-16-25(34)31-30(18-24)45(20(2)3)22(5)40-31/h9,11,13,16-20,39H,1,4,10,12,14-15H2,2-3,5-8H3,(H,38,41,42)
• InChIKey: WXPLMLQCSUUJQC-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 74.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.73
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-N-methyl-5-(3,3,3-trifluoropropyl)benzene-1,2,4-triamine?

The IUPAC name of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-N-methyl-5-(3,3,3-trifluoropropyl)benzene-1,2,4-triamine (CID 170144501) is 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-N-methyl-5-(3,3,3-trifluoropropyl)benzene-1,2,4-triamine.

What is the SMILES notation for 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-N-methyl-5-(3,3,3-trifluoropropyl)benzene-1,2,4-triamine?

The canonical SMILES for 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-N-methyl-5-(3,3,3-trifluoropropyl)benzene-1,2,4-triamine is C=CC(=C)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(CCC(F)(F)F)cc1N(C)CCN(C)C.

What is the InChIKey of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-N-methyl-5-(3,3,3-trifluoropropyl)benzene-1,2,4-triamine?

The InChIKey is WXPLMLQCSUUJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F4N8/c1-9-21(4)39-28-19-27(23(10-12-33(35,36)37)17-29(28)44(8)15-14-43(6)7)42-32-38-13-11-26(41-32)24-16-25(34)31-30(18-24)45(20(2)3)22(5)40-31/h9,11,13,16-20,39H,1,4,10,12,14-15H2,2-3,5-8H3,(H,38,41,42).

What are the key properties of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-N-methyl-5-(3,3,3-trifluoropropyl)benzene-1,2,4-triamine?

2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-N-methyl-5-(3,3,3-trifluoropropyl)benzene-1,2,4-triamine has a molecular weight of 624.73 g/mol, XLogP of 7.87, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-N-methyl-5-(3,3,3-trifluoropropyl)benzene-1,2,4-triamine is sourced from PubChem (CID 170144501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).