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-aminoacetate

C54H60F2N10O7 — CID 165116463

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-aminoacetate

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-aminoacetate (PubChem CID 165116463) has the molecular formula C54H60F2N10O7 and a molecular weight of 999.13 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-aminoacetate.

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-aminoacetate
• PubChem CID: 165116463
• Molecular Formula: C54H60F2N10O7
• Molecular Weight: 999.13 g/mol
• Exact Mass: 998.46
• 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-aminoacetate
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)OC(=O)CN)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCC(OC5CCN(CCn6cccc(CN7CCC(=O)NC7=O)c6=O)CC5)CC4)cc3)cc12
• InChI: InChI=1S/C54H60F2N10O7/c1-33-42(26-38(55)27-45(33)61-51(69)41-11-10-37(25-44(41)56)54(2,3)73-48(68)29-57)49-43-28-46(60-50(43)59-32-58-49)35-8-6-34(7-9-35)30-64-20-14-40(15-21-64)72-39-12-18-63(19-13-39)23-24-65-17-4-5-36(52(65)70)31-66-22-16-47(67)62-53(66)71/h4-11,17,25-28,32,39-40H,12-16,18-24,29-31,57H2,1-3H3,(H,61,69)(H,58,59,60)(H,62,67,71)
• InChIKey: NNQNPEQHTVSWEM-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 210.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.13
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-aminoacetate?

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-aminoacetate (CID 165116463) 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-aminoacetate.

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-aminoacetate?

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-aminoacetate is Cc1c(NC(=O)c2ccc(C(C)(C)OC(=O)CN)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-aminoacetate?

The InChIKey is NNQNPEQHTVSWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60F2N10O7/c1-33-42(26-38(55)27-45(33)61-51(69)41-11-10-37(25-44(41)56)54(2,3)73-48(68)29-57)49-43-28-46(60-50(43)59-32-58-49)35-8-6-34(7-9-35)30-64-20-14-40(15-21-64)72-39-12-18-63(19-13-39)23-24-65-17-4-5-36(52(65)70)31-66-22-16-47(67)62-53(66)71/h4-11,17,25-28,32,39-40H,12-16,18-24,29-31,57H2,1-3H3,(H,61,69)(H,58,59,60)(H,62,67,71).

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-aminoacetate?

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-aminoacetate has a molecular weight of 999.13 g/mol, XLogP of 6.62, 16 rotatable bonds, 4 hydrogen bond donors, and 13 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-aminoacetate is sourced from PubChem (CID 165116463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).