N-[3-[6-[4-[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]pentylamino]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-[[6-[4-[3-(2,4-dioxopiperidin-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide

C147H153F6N25O14S — CID 167630224

About N-[3-[6-[4-[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]pentylamino]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-[[6-[4-[3-(2,4-dioxopiperidin-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide

N-[3-[6-[4-[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]pentylamino]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-[[6-[4-[3-(2,4-dioxopiperidin-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 167630224) has the molecular formula C147H153F6N25O14S and a molecular weight of 2640.06 g/mol. Its IUPAC name is N-[3-[6-[4-[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]pentylamino]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-[[6-[4-[3-(2,4-dioxopiperidin-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-[6-[4-[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]pentylamino]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-[[6-[4-[3-(2,4-dioxopiperidin-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
• PubChem CID: 167630224
• Molecular Formula: C147H153F6N25O14S
• Molecular Weight: 2640.06 g/mol
• Exact Mass: 2638.17
• IUPAC Name: N-[3-[6-[4-[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]pentylamino]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-[[6-[4-[3-(2,4-dioxopiperidin-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
• SMILES: C=C1CCN(c2ccc(CCCN3CCOC4(CCN(Cc5ccc(-c6cc7c(-c8cc(F)cc(NC(=O)c9ccc(C(C)(C)O)cc9F)c8C)ncnc7[nH]6)cc5)CC4)C3)cc2)C(=O)N1.Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CNCCCCCCn4cc(-c5cccc(N6CCC(=O)CC6=O)c5)nn4)cc3)cc12.Cc1ccc(S(=O)(=O)NCCCCCNCc2ccc(-c3cc4c(-c5cc(F)cc(NC(=O)c6ccc(C(C)(C)O)cc6F)c5C)ncnc4[nH]3)cc2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C52H56F2N8O4.C49H49F2N9O4.C46H48F2N8O6S/c1-33-17-21-62(50(64)57-33)40-14-9-35(10-15-40)6-5-20-61-24-25-66-52(31-61)18-22-60(23-19-52)30-36-7-11-37(12-8-36)46-29-43-47(55-32-56-48(43)58-46)42-27-39(53)28-45(34(42)2)59-49(63)41-16-13-38(26-44(41)54)51(3,4)65;1-30-39(23-35(50)24-42(30)56-48(63)38-16-15-34(22-41(38)51)49(2,3)64)46-40-26-43(55-47(40)54-29-53-46)32-13-11-31(12-14-32)27-52-18-6-4-5-7-19-59-28-44(57-58-59)33-9-8-10-36(21-33)60-20-17-37(61)25-45(60)62;1-27-8-14-33(23-40(27)56-19-16-41(57)55-45(56)59)63(61,62)52-18-7-5-6-17-49-25-29-9-11-30(12-10-29)39-24-36-42(50-26-51-43(36)53-39)35-21-32(47)22-38(28(35)2)54-44(58)34-15-13-31(20-37(34)48)46(3,4)60/h7-16,26-29,32,65H,1,5-6,17-25,30-31H2,2-4H3,(H,57,64)(H,59,63)(H,55,56,58);8-16,21-24,26,28-29,52,64H,4-7,17-20,25,27H2,1-3H3,(H,56,63)(H,53,54,55);8-15,20-24,26,49,52,60H,5-7,16-19,25H2,1-4H3,(H,54,58)(H,50,51,53)(H,55,57,59)
• InChIKey: NRKMOSYYRQRVDV-UHFFFAOYSA-N
• XLogP: 25.11
• TPSA: 508.48 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 44
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2640.06
LogP ≤ 5	25.11
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]pentylamino]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-[[6-[4-[3-(2,4-dioxopiperidin-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?

The IUPAC name of N-[3-[6-[4-[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]pentylamino]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-[[6-[4-[3-(2,4-dioxopiperidin-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide (CID 167630224) is N-[3-[6-[4-[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]pentylamino]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-[[6-[4-[3-(2,4-dioxopiperidin-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide.

What is the SMILES notation for N-[3-[6-[4-[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]pentylamino]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-[[6-[4-[3-(2,4-dioxopiperidin-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?

The canonical SMILES for N-[3-[6-[4-[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]pentylamino]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-[[6-[4-[3-(2,4-dioxopiperidin-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide is C=C1CCN(c2ccc(CCCN3CCOC4(CCN(Cc5ccc(-c6cc7c(-c8cc(F)cc(NC(=O)c9ccc(C(C)(C)O)cc9F)c8C)ncnc7[nH]6)cc5)CC4)C3)cc2)C(=O)N1.Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CNCCCCCCn4cc(-c5cccc(N6CCC(=O)CC6=O)c5)nn4)cc3)cc12.Cc1ccc(S(=O)(=O)NCCCCCNCc2ccc(-c3cc4c(-c5cc(F)cc(NC(=O)c6ccc(C(C)(C)O)cc6F)c5C)ncnc4[nH]3)cc2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of N-[3-[6-[4-[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]pentylamino]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-[[6-[4-[3-(2,4-dioxopiperidin-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?

The InChIKey is NRKMOSYYRQRVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56F2N8O4.C49H49F2N9O4.C46H48F2N8O6S/c1-33-17-21-62(50(64)57-33)40-14-9-35(10-15-40)6-5-20-61-24-25-66-52(31-61)18-22-60(23-19-52)30-36-7-11-37(12-8-36)46-29-43-47(55-32-56-48(43)58-46)42-27-39(53)28-45(34(42)2)59-49(63)41-16-13-38(26-44(41)54)51(3,4)65;1-30-39(23-35(50)24-42(30)56-48(63)38-16-15-34(22-41(38)51)49(2,3)64)46-40-26-43(55-47(40)54-29-53-46)32-13-11-31(12-14-32)27-52-18-6-4-5-7-19-59-28-44(57-58-59)33-9-8-10-36(21-33)60-20-17-37(61)25-45(60)62;1-27-8-14-33(23-40(27)56-19-16-41(57)55-45(56)59)63(61,62)52-18-7-5-6-17-49-25-29-9-11-30(12-10-29)39-24-36-42(50-26-51-43(36)53-39)35-21-32(47)22-38(28(35)2)54-44(58)34-15-13-31(20-37(34)48)46(3,4)60/h7-16,26-29,32,65H,1,5-6,17-25,30-31H2,2-4H3,(H,57,64)(H,59,63)(H,55,56,58);8-16,21-24,26,28-29,52,64H,4-7,17-20,25,27H2,1-3H3,(H,56,63)(H,53,54,55);8-15,20-24,26,49,52,60H,5-7,16-19,25H2,1-4H3,(H,54,58)(H,50,51,53)(H,55,57,59).

What are the key properties of N-[3-[6-[4-[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]pentylamino]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-[[6-[4-[3-(2,4-dioxopiperidin-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?

N-[3-[6-[4-[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]pentylamino]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-[[6-[4-[3-(2,4-dioxopiperidin-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 2640.06 g/mol, XLogP of 25.11, 44 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[4-[[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]pentylamino]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-[[6-[4-[3-(2,4-dioxopiperidin-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 167630224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).