2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C59H68F2N10O9 — CID 165116663

About 2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 165116663) has the molecular formula C59H68F2N10O9 and a molecular weight of 1099.25 g/mol. Its IUPAC name is 2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

• Compound Name: 2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• PubChem CID: 165116663
• Molecular Formula: C59H68F2N10O9
• Molecular Weight: 1099.25 g/mol
• Exact Mass: 1098.51
• IUPAC Name: 2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)OC(=O)CNC(=O)OC(C)(C)C)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCC(OC5CCN(CCn6cccc(CN7CCC(=O)NC7=O)c6=O)CC5)CC4)cc3)cc12
• InChI: InChI=1S/C59H68F2N10O9/c1-36-45(29-41(60)30-48(36)66-54(74)44-14-13-40(28-47(44)61)59(5,6)79-51(73)32-62-57(77)80-58(2,3)4)52-46-31-49(65-53(46)64-35-63-52)38-11-9-37(10-12-38)33-69-23-17-43(18-24-69)78-42-15-21-68(22-16-42)26-27-70-20-7-8-39(55(70)75)34-71-25-19-50(72)67-56(71)76/h7-14,20,28-31,35,42-43H,15-19,21-27,32-34H2,1-6H3,(H,62,77)(H,66,74)(H,63,64,65)(H,67,72,76)
• InChIKey: YWBVHXCUSKDNNO-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 222.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.25
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The IUPAC name of 2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 165116663) is 2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

What is the SMILES notation for 2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The canonical SMILES for 2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is Cc1c(NC(=O)c2ccc(C(C)(C)OC(=O)CNC(=O)OC(C)(C)C)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCC(OC5CCN(CCn6cccc(CN7CCC(=O)NC7=O)c6=O)CC5)CC4)cc3)cc12.

What is the InChIKey of 2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The InChIKey is YWBVHXCUSKDNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H68F2N10O9/c1-36-45(29-41(60)30-48(36)66-54(74)44-14-13-40(28-47(44)61)59(5,6)79-51(73)32-62-57(77)80-58(2,3)4)52-46-31-49(65-53(46)64-35-63-52)38-11-9-37(10-12-38)33-69-23-17-43(18-24-69)78-42-15-21-68(22-16-42)26-27-70-20-7-8-39(55(70)75)34-71-25-19-50(72)67-56(71)76/h7-14,20,28-31,35,42-43H,15-19,21-27,32-34H2,1-6H3,(H,62,77)(H,66,74)(H,63,64,65)(H,67,72,76).

What are the key properties of 2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 1099.25 g/mol, XLogP of 8.18, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 165116663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).