tert-butyl 4-[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate

C30H35FN8O3 — CID 166629492

About tert-butyl 4-[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 166629492) has the molecular formula C30H35FN8O3 and a molecular weight of 574.66 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
• PubChem CID: 166629492
• Molecular Formula: C30H35FN8O3
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.28
• IUPAC Name: tert-butyl 4-[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
• SMILES: CCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc2F)c2cccnc21
• InChI: InChI=1S/C30H35FN8O3/c1-6-19(2)39-18-22(21-8-7-11-32-26(21)39)25-23(31)17-34-28(36-25)35-24-10-9-20(16-33-24)27(40)37-12-14-38(15-13-37)29(41)42-30(3,4)5/h7-11,16-19H,6,12-15H2,1-5H3,(H,33,34,35,36)
• InChIKey: BEYJRTNEIGPUCX-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 166629492) is tert-butyl 4-[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is CCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc2F)c2cccnc21.

What is the InChIKey of tert-butyl 4-[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?

The InChIKey is BEYJRTNEIGPUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O3/c1-6-19(2)39-18-22(21-8-7-11-32-26(21)39)25-23(31)17-34-28(36-25)35-24-10-9-20(16-33-24)27(40)37-12-14-38(15-13-37)29(41)42-30(3,4)5/h7-11,16-19H,6,12-15H2,1-5H3,(H,33,34,35,36).

What are the key properties of tert-butyl 4-[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 574.66 g/mol, XLogP of 5.43, 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-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 166629492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).