tert-butyl N-[7-cyclopropyl-5-[7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C41H47F3N8O6 — CID 171090797

About tert-butyl N-[7-cyclopropyl-5-[7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[7-cyclopropyl-5-[7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 171090797) has the molecular formula C41H47F3N8O6 and a molecular weight of 804.87 g/mol. Its IUPAC name is tert-butyl N-[7-cyclopropyl-5-[7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-cyclopropyl-5-[7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 171090797
• Molecular Formula: C41H47F3N8O6
• Molecular Weight: 804.87 g/mol
• Exact Mass: 804.36
• IUPAC Name: tert-butyl N-[7-cyclopropyl-5-[7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c45)c4ccoc34)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C41H47F3N8O6/c1-39(2,3)57-37(54)52(38(55)58-40(4,5)6)35-32-29(22-51(26-10-11-26)34(32)45-23-46-35)27-12-13-31(33-28(27)14-19-56-33)48-36(53)47-25-9-8-24(30(20-25)41(42,43)44)21-50-17-15-49(7)16-18-50/h8-9,12-14,19-20,22-23,26H,10-11,15-18,21H2,1-7H3,(H2,47,48,53)
• InChIKey: BSDRRIRKRCYGGY-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 147.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.87
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-cyclopropyl-5-[7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[7-cyclopropyl-5-[7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 171090797) is tert-butyl N-[7-cyclopropyl-5-[7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[7-cyclopropyl-5-[7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[7-cyclopropyl-5-[7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c45)c4ccoc34)cc2C(F)(F)F)CC1.

What is the InChIKey of tert-butyl N-[7-cyclopropyl-5-[7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is BSDRRIRKRCYGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3N8O6/c1-39(2,3)57-37(54)52(38(55)58-40(4,5)6)35-32-29(22-51(26-10-11-26)34(32)45-23-46-35)27-12-13-31(33-28(27)14-19-56-33)48-36(53)47-25-9-8-24(30(20-25)41(42,43)44)21-50-17-15-49(7)16-18-50/h8-9,12-14,19-20,22-23,26H,10-11,15-18,21H2,1-7H3,(H2,47,48,53).

What are the key properties of tert-butyl N-[7-cyclopropyl-5-[7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[7-cyclopropyl-5-[7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 804.87 g/mol, XLogP of 9.27, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-cyclopropyl-5-[7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 171090797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).