N-[3-[6-[4-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]ethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[3-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl-methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[2-[[2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]ethyl]piperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

C144H145F6N23O19 — CID 167684445

About N-[3-[6-[4-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]ethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[3-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl-methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[2-[[2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]ethyl]piperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

N-[3-[6-[4-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]ethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[3-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl-methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[2-[[2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]ethyl]piperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 167684445) has the molecular formula C144H145F6N23O19 and a molecular weight of 2615.87 g/mol. Its IUPAC name is N-[3-[6-[4-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]ethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[3-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl-methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[2-[[2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]ethyl]piperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-[6-[4-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]ethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[3-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl-methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[2-[[2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]ethyl]piperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
• PubChem CID: 167684445
• Molecular Formula: C144H145F6N23O19
• Molecular Weight: 2615.87 g/mol
• Exact Mass: 2614.10
• IUPAC Name: N-[3-[6-[4-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]ethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[3-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl-methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[2-[[2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]ethyl]piperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN(C)CCCNC(=O)COc4cccc(N5CCC(=O)NC5=O)c4)cc3)cc12.Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCC(CCNC(=O)COc5cccc(C6CCC(=O)NC6=O)c5)CC4)cc3)cc12.Cc1ccc(OCC(=O)N2CCN(CCOc3ccc(-c4cc5c(-c6cc(F)cc(NC(=O)c7ccc(C(C)(C)O)cc7F)c6C)ncnc5[nH]4)cc3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C50H51F2N7O6.C48H48F2N8O7.C46H46F2N8O6/c1-29-39(23-35(51)24-42(29)57-49(63)38-12-11-34(22-41(38)52)50(2,3)64)46-40-25-43(56-47(40)55-28-54-46)32-9-7-31(8-10-32)26-59-19-16-30(17-20-59)15-18-53-45(61)27-65-36-6-4-5-33(21-36)37-13-14-44(60)58-48(37)62;1-28-5-9-34(24-41(28)58-14-13-42(59)55-47(58)62)65-26-43(60)57-17-15-56(16-18-57)19-20-64-33-10-6-30(7-11-33)40-25-37-44(51-27-52-45(37)53-40)36-22-32(49)23-39(29(36)2)54-46(61)35-12-8-31(21-38(35)50)48(3,4)63;1-27-35(20-31(47)21-38(27)53-44(59)34-14-13-30(19-37(34)48)46(2,3)61)42-36-23-39(52-43(36)51-26-50-42)29-11-9-28(10-12-29)24-55(4)17-6-16-49-41(58)25-62-33-8-5-7-32(22-33)56-18-15-40(57)54-45(56)60/h4-12,21-25,28,30,37,64H,13-20,26-27H2,1-3H3,(H,53,61)(H,57,63)(H,54,55,56)(H,58,60,62);5-12,21-25,27,63H,13-20,26H2,1-4H3,(H,54,61)(H,51,52,53)(H,55,59,62);5,7-14,19-23,26,61H,6,15-18,24-25H2,1-4H3,(H,49,58)(H,53,59)(H,50,51,52)(H,54,57,60)
• InChIKey: VZXOLDZQMILPRS-UHFFFAOYSA-N
• XLogP: 21.21
• TPSA: 542.84 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 42
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2615.87
LogP ≤ 5	21.21
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]ethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[3-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl-methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[2-[[2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]ethyl]piperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

The IUPAC name of N-[3-[6-[4-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]ethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[3-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl-methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[2-[[2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]ethyl]piperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (CID 167684445) is N-[3-[6-[4-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]ethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[3-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl-methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[2-[[2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]ethyl]piperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide.

What is the SMILES notation for N-[3-[6-[4-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]ethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[3-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl-methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[2-[[2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]ethyl]piperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

The canonical SMILES for N-[3-[6-[4-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]ethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[3-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl-methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[2-[[2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]ethyl]piperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN(C)CCCNC(=O)COc4cccc(N5CCC(=O)NC5=O)c4)cc3)cc12.Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCC(CCNC(=O)COc5cccc(C6CCC(=O)NC6=O)c5)CC4)cc3)cc12.Cc1ccc(OCC(=O)N2CCN(CCOc3ccc(-c4cc5c(-c6cc(F)cc(NC(=O)c7ccc(C(C)(C)O)cc7F)c6C)ncnc5[nH]4)cc3)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of N-[3-[6-[4-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]ethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[3-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl-methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[2-[[2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]ethyl]piperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

The InChIKey is VZXOLDZQMILPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51F2N7O6.C48H48F2N8O7.C46H46F2N8O6/c1-29-39(23-35(51)24-42(29)57-49(63)38-12-11-34(22-41(38)52)50(2,3)64)46-40-25-43(56-47(40)55-28-54-46)32-9-7-31(8-10-32)26-59-19-16-30(17-20-59)15-18-53-45(61)27-65-36-6-4-5-33(21-36)37-13-14-44(60)58-48(37)62;1-28-5-9-34(24-41(28)58-14-13-42(59)55-47(58)62)65-26-43(60)57-17-15-56(16-18-57)19-20-64-33-10-6-30(7-11-33)40-25-37-44(51-27-52-45(37)53-40)36-22-32(49)23-39(29(36)2)54-46(61)35-12-8-31(21-38(35)50)48(3,4)63;1-27-35(20-31(47)21-38(27)53-44(59)34-14-13-30(19-37(34)48)46(2,3)61)42-36-23-39(52-43(36)51-26-50-42)29-11-9-28(10-12-29)24-55(4)17-6-16-49-41(58)25-62-33-8-5-7-32(22-33)56-18-15-40(57)54-45(56)60/h4-12,21-25,28,30,37,64H,13-20,26-27H2,1-3H3,(H,53,61)(H,57,63)(H,54,55,56)(H,58,60,62);5-12,21-25,27,63H,13-20,26H2,1-4H3,(H,54,61)(H,51,52,53)(H,55,59,62);5,7-14,19-23,26,61H,6,15-18,24-25H2,1-4H3,(H,49,58)(H,53,59)(H,50,51,52)(H,54,57,60).

What are the key properties of N-[3-[6-[4-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]ethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[3-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl-methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[2-[[2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]ethyl]piperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

N-[3-[6-[4-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]ethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[3-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl-methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[2-[[2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]ethyl]piperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 2615.87 g/mol, XLogP of 21.21, 42 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[4-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperazin-1-yl]ethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[3-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl-methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[2-[[2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]ethyl]piperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 167684445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).