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-[[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]methylamino]-5-oxopentyl]-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-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

C144H147F6N25O18 — CID 167551323

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-[[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]methylamino]-5-oxopentyl]-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-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]ethyl]piperazin-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-[[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]methylamino]-5-oxopentyl]-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-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]ethyl]piperazin-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 167551323) has the molecular formula C144H147F6N25O18 and a molecular weight of 2629.90 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-[[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]methylamino]-5-oxopentyl]-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-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]ethyl]piperazin-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-[[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]methylamino]-5-oxopentyl]-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-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]ethyl]piperazin-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: 167551323
• Molecular Formula: C144H147F6N25O18
• Molecular Weight: 2629.90 g/mol
• Exact Mass: 2628.13
• 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-[[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]methylamino]-5-oxopentyl]-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-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]ethyl]piperazin-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(CN4CCN(CCNC(=O)COc5cccc(N6CCC(=O)NC6=O)c5)CC4)cc3)cc12.Cc1ccc(CNC(=O)CCCCN(C)Cc2ccc(-c3cc4c(-c5cc(F)cc(NC(=O)c6ccc(C(C)(C)O)cc6F)c5C)ncnc4[nH]3)cc2)cc1N1CCC(=O)NC1=O.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/C48H49F2N9O6.C48H48F2N8O7.C48H50F2N8O5/c1-29-37(22-33(49)23-40(29)55-46(62)36-12-11-32(21-39(36)50)48(2,3)64)44-38-25-41(54-45(38)53-28-52-44)31-9-7-30(8-10-31)26-58-19-17-57(18-20-58)16-14-51-43(61)27-65-35-6-4-5-34(24-35)59-15-13-42(60)56-47(59)63;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;1-28-9-10-31(20-41(28)58-19-17-43(60)56-47(58)62)25-51-42(59)8-6-7-18-57(5)26-30-11-13-32(14-12-30)40-24-37-44(52-27-53-45(37)54-40)36-22-34(49)23-39(29(36)2)55-46(61)35-16-15-33(21-38(35)50)48(3,4)63/h4-12,21-25,28,64H,13-20,26-27H2,1-3H3,(H,51,61)(H,55,62)(H,52,53,54)(H,56,60,63);5-12,21-25,27,63H,13-20,26H2,1-4H3,(H,54,61)(H,51,52,53)(H,55,59,62);9-16,20-24,27,63H,6-8,17-19,25-26H2,1-5H3,(H,51,59)(H,55,61)(H,52,53,54)(H,56,60,62)
• InChIKey: CLBGYUGZMGLBDO-UHFFFAOYSA-N
• XLogP: 20.86
• TPSA: 540.09 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 42
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2629.90
LogP ≤ 5	20.86
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]methylamino]-5-oxopentyl]-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-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]ethyl]piperazin-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-[[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]methylamino]-5-oxopentyl]-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-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]ethyl]piperazin-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 167551323) 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-[[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]methylamino]-5-oxopentyl]-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-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]ethyl]piperazin-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-[[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]methylamino]-5-oxopentyl]-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-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]ethyl]piperazin-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-[[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]methylamino]-5-oxopentyl]-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-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]ethyl]piperazin-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(CN4CCN(CCNC(=O)COc5cccc(N6CCC(=O)NC6=O)c5)CC4)cc3)cc12.Cc1ccc(CNC(=O)CCCCN(C)Cc2ccc(-c3cc4c(-c5cc(F)cc(NC(=O)c6ccc(C(C)(C)O)cc6F)c5C)ncnc4[nH]3)cc2)cc1N1CCC(=O)NC1=O.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-[[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]methylamino]-5-oxopentyl]-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-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]ethyl]piperazin-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 CLBGYUGZMGLBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49F2N9O6.C48H48F2N8O7.C48H50F2N8O5/c1-29-37(22-33(49)23-40(29)55-46(62)36-12-11-32(21-39(36)50)48(2,3)64)44-38-25-41(54-45(38)53-28-52-44)31-9-7-30(8-10-31)26-58-19-17-57(18-20-58)16-14-51-43(61)27-65-35-6-4-5-34(24-35)59-15-13-42(60)56-47(59)63;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;1-28-9-10-31(20-41(28)58-19-17-43(60)56-47(58)62)25-51-42(59)8-6-7-18-57(5)26-30-11-13-32(14-12-30)40-24-37-44(52-27-53-45(37)54-40)36-22-34(49)23-39(29(36)2)55-46(61)35-16-15-33(21-38(35)50)48(3,4)63/h4-12,21-25,28,64H,13-20,26-27H2,1-3H3,(H,51,61)(H,55,62)(H,52,53,54)(H,56,60,63);5-12,21-25,27,63H,13-20,26H2,1-4H3,(H,54,61)(H,51,52,53)(H,55,59,62);9-16,20-24,27,63H,6-8,17-19,25-26H2,1-5H3,(H,51,59)(H,55,61)(H,52,53,54)(H,56,60,62).

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-[[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]methylamino]-5-oxopentyl]-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-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]ethyl]piperazin-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-[[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]methylamino]-5-oxopentyl]-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-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]ethyl]piperazin-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 2629.90 g/mol, XLogP of 20.86, 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-[[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]methylamino]-5-oxopentyl]-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-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]ethyl]piperazin-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 167551323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).