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-cyclopenta[d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]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

C146H149F6N23O18 — CID 167642908

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-cyclopenta[d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]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-cyclopenta[d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]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 167642908) has the molecular formula C146H149F6N23O18 and a molecular weight of 2627.93 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-cyclopenta[d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]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-cyclopenta[d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]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: 167642908
• Molecular Formula: C146H149F6N23O18
• Molecular Weight: 2627.93 g/mol
• Exact Mass: 2626.14
• 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-cyclopenta[d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]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(CCCC(=O)COc5cccc(N6CCC(=O)NC6=O)c5)CC4)cc3)cc12.Cc1ccc(CNC(=O)CCCCN(C)Cc2ccc(C3=Cc4c(ncnc4-c4cc(F)cc(NC(=O)c5ccc(C(C)(C)O)cc5F)c4C)C3)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/C49H50F2N8O6.C49H51F2N7O5.C48H48F2N8O7/c1-30-39(23-34(50)24-42(30)55-47(62)38-14-13-33(22-41(38)51)49(2,3)64)45-40-26-43(54-46(40)53-29-52-45)32-11-9-31(10-12-32)27-58-20-18-57(19-21-58)16-5-7-36(60)28-65-37-8-4-6-35(25-37)59-17-15-44(61)56-48(59)63;1-29-9-10-32(20-43(29)58-19-17-45(60)56-48(58)62)26-52-44(59)8-6-7-18-57(5)27-31-11-13-33(14-12-31)34-21-39-42(22-34)53-28-54-46(39)38-24-36(50)25-41(30(38)2)55-47(61)37-16-15-35(23-40(37)51)49(3,4)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/h4,6,8-14,22-26,29,64H,5,7,15-21,27-28H2,1-3H3,(H,55,62)(H,52,53,54)(H,56,61,63);9-16,20-21,23-25,28,63H,6-8,17-19,22,26-27H2,1-5H3,(H,52,59)(H,55,61)(H,56,60,62);5-12,21-25,27,63H,13-20,26H2,1-4H3,(H,54,61)(H,51,52,53)(H,55,59,62)
• InChIKey: PKQGDFHHTALMQV-UHFFFAOYSA-N
• XLogP: 22.05
• TPSA: 512.27 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 43
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2627.93
LogP ≤ 5	22.05
H-Bond Donors ≤ 5	12
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-cyclopenta[d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]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-cyclopenta[d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]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 167642908) 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-cyclopenta[d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]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-cyclopenta[d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]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-cyclopenta[d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]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(CCCC(=O)COc5cccc(N6CCC(=O)NC6=O)c5)CC4)cc3)cc12.Cc1ccc(CNC(=O)CCCCN(C)Cc2ccc(C3=Cc4c(ncnc4-c4cc(F)cc(NC(=O)c5ccc(C(C)(C)O)cc5F)c4C)C3)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-cyclopenta[d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]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 PKQGDFHHTALMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F2N8O6.C49H51F2N7O5.C48H48F2N8O7/c1-30-39(23-34(50)24-42(30)55-47(62)38-14-13-33(22-41(38)51)49(2,3)64)45-40-26-43(54-46(40)53-29-52-45)32-11-9-31(10-12-32)27-58-20-18-57(19-21-58)16-5-7-36(60)28-65-37-8-4-6-35(25-37)59-17-15-44(61)56-48(59)63;1-29-9-10-32(20-43(29)58-19-17-45(60)56-48(58)62)26-52-44(59)8-6-7-18-57(5)27-31-11-13-33(14-12-31)34-21-39-42(22-34)53-28-54-46(39)38-24-36(50)25-41(30(38)2)55-47(61)37-16-15-35(23-40(37)51)49(3,4)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/h4,6,8-14,22-26,29,64H,5,7,15-21,27-28H2,1-3H3,(H,55,62)(H,52,53,54)(H,56,61,63);9-16,20-21,23-25,28,63H,6-8,17-19,22,26-27H2,1-5H3,(H,52,59)(H,55,61)(H,56,60,62);5-12,21-25,27,63H,13-20,26H2,1-4H3,(H,54,61)(H,51,52,53)(H,55,59,62).

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-cyclopenta[d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]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-cyclopenta[d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]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 2627.93 g/mol, XLogP of 22.05, 43 rotatable bonds, 12 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-cyclopenta[d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]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 167642908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).