4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazin-1-yl]methyl]-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one

C51H51F4N15O2 — CID 134342469

About 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazin-1-yl]methyl]-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one

4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazin-1-yl]methyl]-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one (PubChem CID 134342469) has the molecular formula C51H51F4N15O2 and a molecular weight of 982.06 g/mol. Its IUPAC name is 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazin-1-yl]methyl]-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazin-1-yl]methyl]-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one
• PubChem CID: 134342469
• Molecular Formula: C51H51F4N15O2
• Molecular Weight: 982.06 g/mol
• Exact Mass: 981.43
• IUPAC Name: 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazin-1-yl]methyl]-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one
• SMILES: Cc1[nH]c2c(F)cc(-c3nc(Nc4ccc(N5CCN(CN6CCN(C(=O)c7cccc(Nc8ncc(F)c(-c9cc(F)c%10nc(C)n(C(C)C)c%10c9)n8)n7)CC6)CC5=O)cn4)ncc3F)cc2c1C(C)C
• InChI: InChI=1S/C51H51F4N15O2/c1-27(2)44-29(5)59-47-34(44)18-31(19-35(47)52)45-37(54)23-57-50(64-45)62-41-11-10-33(22-56-41)69-17-14-67(25-43(69)71)26-66-12-15-68(16-13-66)49(72)39-8-7-9-42(61-39)63-51-58-24-38(55)46(65-51)32-20-36(53)48-40(21-32)70(28(3)4)30(6)60-48/h7-11,18-24,27-28,59H,12-17,25-26H2,1-6H3,(H,56,57,62,64)(H,58,61,63,65)
• InChIKey: HBJPGRRDVJKDLG-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 182.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.06
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazin-1-yl]methyl]-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one?

The IUPAC name of 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazin-1-yl]methyl]-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one (CID 134342469) is 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazin-1-yl]methyl]-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one.

What is the SMILES notation for 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazin-1-yl]methyl]-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one?

The canonical SMILES for 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazin-1-yl]methyl]-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one is Cc1[nH]c2c(F)cc(-c3nc(Nc4ccc(N5CCN(CN6CCN(C(=O)c7cccc(Nc8ncc(F)c(-c9cc(F)c%10nc(C)n(C(C)C)c%10c9)n8)n7)CC6)CC5=O)cn4)ncc3F)cc2c1C(C)C.

What is the InChIKey of 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazin-1-yl]methyl]-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one?

The InChIKey is HBJPGRRDVJKDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51F4N15O2/c1-27(2)44-29(5)59-47-34(44)18-31(19-35(47)52)45-37(54)23-57-50(64-45)62-41-11-10-33(22-56-41)69-17-14-67(25-43(69)71)26-66-12-15-68(16-13-66)49(72)39-8-7-9-42(61-39)63-51-58-24-38(55)46(65-51)32-20-36(53)48-40(21-32)70(28(3)4)30(6)60-48/h7-11,18-24,27-28,59H,12-17,25-26H2,1-6H3,(H,56,57,62,64)(H,58,61,63,65).

What are the key properties of 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazin-1-yl]methyl]-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one?

4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazin-1-yl]methyl]-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one has a molecular weight of 982.06 g/mol, XLogP of 8.65, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazin-1-yl]methyl]-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one is sourced from PubChem (CID 134342469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).