tert-butyl 4-[6-[[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]pyridine-2-carbonyl]piperazine-1-carboxylate

C31H36F2N8O3 — CID 142300309

About tert-butyl 4-[6-[[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]pyridine-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]pyridine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 142300309) has the molecular formula C31H36F2N8O3 and a molecular weight of 606.68 g/mol. Its IUPAC name is tert-butyl 4-[6-[[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]pyridine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]pyridine-2-carbonyl]piperazine-1-carboxylate
• PubChem CID: 142300309
• Molecular Formula: C31H36F2N8O3
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.29
• IUPAC Name: tert-butyl 4-[6-[[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]pyridine-2-carbonyl]piperazine-1-carboxylate
• SMILES: Cc1nc2c(F)cc(-c3nc(NCc4cccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)n4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C31H36F2N8O3/c1-18(2)41-19(3)36-27-22(32)14-20(15-25(27)41)26-23(33)17-35-29(38-26)34-16-21-8-7-9-24(37-21)28(42)39-10-12-40(13-11-39)30(43)44-31(4,5)6/h7-9,14-15,17-18H,10-13,16H2,1-6H3,(H,34,35,38)
• InChIKey: UONOHDLKFISNOJ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]pyridine-2-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]pyridine-2-carbonyl]piperazine-1-carboxylate (CID 142300309) is tert-butyl 4-[6-[[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]pyridine-2-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]pyridine-2-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]pyridine-2-carbonyl]piperazine-1-carboxylate is Cc1nc2c(F)cc(-c3nc(NCc4cccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)n4)ncc3F)cc2n1C(C)C.

What is the InChIKey of tert-butyl 4-[6-[[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]pyridine-2-carbonyl]piperazine-1-carboxylate?

The InChIKey is UONOHDLKFISNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O3/c1-18(2)41-19(3)36-27-22(32)14-20(15-25(27)41)26-23(33)17-35-29(38-26)34-16-21-8-7-9-24(37-21)28(42)39-10-12-40(13-11-39)30(43)44-31(4,5)6/h7-9,14-15,17-18H,10-13,16H2,1-6H3,(H,34,35,38).

What are the key properties of tert-butyl 4-[6-[[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]pyridine-2-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]pyridine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 606.68 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]pyridine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 142300309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).