5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(1Z,3E)-4-methyl-1-(methylideneamino)-5-piperazin-1-ylpenta-1,3-dienyl]pyrimidin-2-amine

C26H32F2N8 — CID 155244245

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(1Z,3E)-4-methyl-1-(methylideneamino)-5-piperazin-1-ylpenta-1,3-dienyl]pyrimidin-2-amine

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(1Z,3E)-4-methyl-1-(methylideneamino)-5-piperazin-1-ylpenta-1,3-dienyl]pyrimidin-2-amine (PubChem CID 155244245) has the molecular formula C26H32F2N8 and a molecular weight of 494.59 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(1Z,3E)-4-methyl-1-(methylideneamino)-5-piperazin-1-ylpenta-1,3-dienyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(1Z,3E)-4-methyl-1-(methylideneamino)-5-piperazin-1-ylpenta-1,3-dienyl]pyrimidin-2-amine
• PubChem CID: 155244245
• Molecular Formula: C26H32F2N8
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.27
• IUPAC Name: 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(1Z,3E)-4-methyl-1-(methylideneamino)-5-piperazin-1-ylpenta-1,3-dienyl]pyrimidin-2-amine
• SMILES: C=N/C(=C\C=C(/C)CN1CCNCC1)Nc1ncc(F)c(-c2cc(F)c3nc(C)n(C(C)C)c3c2)n1
• InChI: InChI=1S/C26H32F2N8/c1-16(2)36-18(4)32-25-20(27)12-19(13-22(25)36)24-21(28)14-31-26(34-24)33-23(29-5)7-6-17(3)15-35-10-8-30-9-11-35/h6-7,12-14,16,30H,5,8-11,15H2,1-4H3,(H,31,33,34)/b17-6+,23-7+
• InChIKey: QDPZRACZQKMRND-FBYPNXRCSA-N
• XLogP: 4.47
• TPSA: 83.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(1Z,3E)-4-methyl-1-(methylideneamino)-5-piperazin-1-ylpenta-1,3-dienyl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(1Z,3E)-4-methyl-1-(methylideneamino)-5-piperazin-1-ylpenta-1,3-dienyl]pyrimidin-2-amine (CID 155244245) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(1Z,3E)-4-methyl-1-(methylideneamino)-5-piperazin-1-ylpenta-1,3-dienyl]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(1Z,3E)-4-methyl-1-(methylideneamino)-5-piperazin-1-ylpenta-1,3-dienyl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(1Z,3E)-4-methyl-1-(methylideneamino)-5-piperazin-1-ylpenta-1,3-dienyl]pyrimidin-2-amine is C=N/C(=C\C=C(/C)CN1CCNCC1)Nc1ncc(F)c(-c2cc(F)c3nc(C)n(C(C)C)c3c2)n1.

What is the InChIKey of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(1Z,3E)-4-methyl-1-(methylideneamino)-5-piperazin-1-ylpenta-1,3-dienyl]pyrimidin-2-amine?

The InChIKey is QDPZRACZQKMRND-FBYPNXRCSA-N. The full InChI is InChI=1S/C26H32F2N8/c1-16(2)36-18(4)32-25-20(27)12-19(13-22(25)36)24-21(28)14-31-26(34-24)33-23(29-5)7-6-17(3)15-35-10-8-30-9-11-35/h6-7,12-14,16,30H,5,8-11,15H2,1-4H3,(H,31,33,34)/b17-6+,23-7+.

What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(1Z,3E)-4-methyl-1-(methylideneamino)-5-piperazin-1-ylpenta-1,3-dienyl]pyrimidin-2-amine?

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(1Z,3E)-4-methyl-1-(methylideneamino)-5-piperazin-1-ylpenta-1,3-dienyl]pyrimidin-2-amine has a molecular weight of 494.59 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(1Z,3E)-4-methyl-1-(methylideneamino)-5-piperazin-1-ylpenta-1,3-dienyl]pyrimidin-2-amine is sourced from PubChem (CID 155244245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).