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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C64H76F2N10O11 — CID 165116477

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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 165116477) has the molecular formula C64H76F2N10O11 and a molecular weight of 1199.37 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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• PubChem CID: 165116477
• Molecular Formula: C64H76F2N10O11
• Molecular Weight: 1199.37 g/mol
• Exact Mass: 1198.57
• 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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)C(=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/C64H76F2N10O11/c1-39-48(32-44(65)33-51(39)70-57(79)47-17-16-43(31-50(47)66)64(8,9)85-54(78)37-76(60(82)86-62(2,3)4)61(83)87-63(5,6)7)55-49-34-52(69-56(49)68-38-67-55)41-14-12-40(13-15-41)35-73-26-20-46(21-27-73)84-45-18-24-72(25-19-45)29-30-74-23-10-11-42(58(74)80)36-75-28-22-53(77)71-59(75)81/h10-17,23,31-34,38,45-46H,18-22,24-30,35-37H2,1-9H3,(H,70,79)(H,67,68,69)(H,71,77,81)
• InChIKey: DEXGPYYUISSMCK-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 239.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.37
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 165116477) 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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is Cc1c(NC(=O)c2ccc(C(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)C(=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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The InChIKey is DEXGPYYUISSMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H76F2N10O11/c1-39-48(32-44(65)33-51(39)70-57(79)47-17-16-43(31-50(47)66)64(8,9)85-54(78)37-76(60(82)86-62(2,3)4)61(83)87-63(5,6)7)55-49-34-52(69-56(49)68-38-67-55)41-14-12-40(13-15-41)35-73-26-20-46(21-27-73)84-45-18-24-72(25-19-45)29-30-74-23-10-11-42(58(74)80)36-75-28-22-53(77)71-59(75)81/h10-17,23,31-34,38,45-46H,18-22,24-30,35-37H2,1-9H3,(H,70,79)(H,67,68,69)(H,71,77,81).

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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 1199.37 g/mol, XLogP of 9.83, 17 rotatable bonds, 3 hydrogen bond donors, and 16 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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 165116477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).