tert-butyl 4-[6-[[4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

C30H34F2N8O2 — CID 129102618

About tert-butyl 4-[6-[[4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 129102618) has the molecular formula C30H34F2N8O2 and a molecular weight of 576.65 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 129102618
• Molecular Formula: C30H34F2N8O2
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.28
• IUPAC Name: tert-butyl 4-[6-[[4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cn5)ncc4F)cc3n21
• InChI: InChI=1S/C30H34F2N8O2/c1-5-19-7-9-25-36-27-21(31)14-18(15-23(27)40(19)25)26-22(32)17-34-28(37-26)35-24-8-6-20(16-33-24)38-10-12-39(13-11-38)29(41)42-30(2,3)4/h6,8,14-17,19H,5,7,9-13H2,1-4H3,(H,33,34,35,37)
• InChIKey: NJACWENSKCWVHR-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	5.86
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-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[[4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 129102618) is tert-butyl 4-[6-[[4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[[4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[[4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cn5)ncc4F)cc3n21.

What is the InChIKey of tert-butyl 4-[6-[[4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is NJACWENSKCWVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O2/c1-5-19-7-9-25-36-27-21(31)14-18(15-23(27)40(19)25)26-22(32)17-34-28(37-26)35-24-8-6-20(16-33-24)38-10-12-39(13-11-38)29(41)42-30(2,3)4/h6,8,14-17,19H,5,7,9-13H2,1-4H3,(H,33,34,35,37).

What are the key properties of tert-butyl 4-[6-[[4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[[4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 576.65 g/mol, XLogP of 5.86, 5 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-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 129102618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).