[7-cyclopropyl-5-[2-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C38H43F3N8O6 — CID 174233219

About [7-cyclopropyl-5-[2-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[7-cyclopropyl-5-[2-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 174233219) has the molecular formula C38H43F3N8O6 and a molecular weight of 764.81 g/mol. Its IUPAC name is [7-cyclopropyl-5-[2-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

• Compound Name: [7-cyclopropyl-5-[2-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• PubChem CID: 174233219
• Molecular Formula: C38H43F3N8O6
• Molecular Weight: 764.81 g/mol
• Exact Mass: 764.33
• IUPAC Name: [7-cyclopropyl-5-[2-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• SMILES: CC1Cc2c(-c3cn(C4CC4)c4ncnc(N(C(=O)O)C(=O)OC(C)(C)C)c34)ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2O1
• InChI: InChI=1S/C38H43F3N8O6/c1-21-16-26-25(27-19-48(24-8-9-24)32-30(27)33(43-20-42-32)49(35(51)52)36(53)55-37(2,3)4)10-11-29(31(26)54-21)45-34(50)44-23-7-6-22(28(17-23)38(39,40)41)18-47-14-12-46(5)13-15-47/h6-7,10-11,17,19-21,24H,8-9,12-16,18H2,1-5H3,(H,51,52)(H2,44,45,50)
• InChIKey: UIECYIQDMWUOCA-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 154.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.81
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [7-cyclopropyl-5-[2-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 174233219) is [7-cyclopropyl-5-[2-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

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

The canonical SMILES for [7-cyclopropyl-5-[2-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CC1Cc2c(-c3cn(C4CC4)c4ncnc(N(C(=O)O)C(=O)OC(C)(C)C)c34)ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2O1.

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

The InChIKey is UIECYIQDMWUOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3N8O6/c1-21-16-26-25(27-19-48(24-8-9-24)32-30(27)33(43-20-42-32)49(35(51)52)36(53)55-37(2,3)4)10-11-29(31(26)54-21)45-34(50)44-23-7-6-22(28(17-23)38(39,40)41)18-47-14-12-46(5)13-15-47/h6-7,10-11,17,19-21,24H,8-9,12-16,18H2,1-5H3,(H,51,52)(H2,44,45,50).

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

[7-cyclopropyl-5-[2-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 764.81 g/mol, XLogP of 7.59, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-cyclopropyl-5-[2-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 174233219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).