N-[3-[6-[4-[7-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]heptyl]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-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]hexyl-methylamino]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-[[methyl-[7-[6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)-3-pyridinyl]-7-oxoheptyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide

C143H150F6N22O15S — CID 167532120

About N-[3-[6-[4-[7-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]heptyl]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-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]hexyl-methylamino]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-[[methyl-[7-[6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)-3-pyridinyl]-7-oxoheptyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide

N-[3-[6-[4-[7-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]heptyl]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-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]hexyl-methylamino]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-[[methyl-[7-[6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)-3-pyridinyl]-7-oxoheptyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 167532120) has the molecular formula C143H150F6N22O15S and a molecular weight of 2562.97 g/mol. Its IUPAC name is N-[3-[6-[4-[7-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]heptyl]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-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]hexyl-methylamino]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-[[methyl-[7-[6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)-3-pyridinyl]-7-oxoheptyl]amino]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-[7-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]heptyl]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-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]hexyl-methylamino]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-[[methyl-[7-[6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)-3-pyridinyl]-7-oxoheptyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
• PubChem CID: 167532120
• Molecular Formula: C143H150F6N22O15S
• Molecular Weight: 2562.97 g/mol
• Exact Mass: 2561.13
• IUPAC Name: N-[3-[6-[4-[7-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]heptyl]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-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]hexyl-methylamino]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-[[methyl-[7-[6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)-3-pyridinyl]-7-oxoheptyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
• SMILES: C=C1CCN(c2cc(C(=O)CCCCCCN(C)Cc3ccc(-c4cc5c(-c6cc(F)cc(NC(=O)c7ccc(C(C)(C)O)cc7F)c6C)ncnc5[nH]4)cc3)cnc2C)C(=O)N1.Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN(C)CCCCCCOc4cccc(N5CCC(=O)NC5=O)c4)cc3)cc12.Cc1ccc(S(=O)(=O)NCCCCCCCc2ccc(-c3cc4c(-c5cc(F)cc(NC(=O)c6ccc(C(C)(C)O)cc6F)c5C)ncnc4[nH]3)cc2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C49H52F2N8O4.C47H49F2N7O6S.C47H49F2N7O5/c1-29-18-20-59(48(62)55-29)43-21-34(26-52-31(43)3)44(60)11-9-7-8-10-19-58(6)27-32-12-14-33(15-13-32)42-25-39-45(53-28-54-46(39)56-42)38-23-36(50)24-41(30(38)2)57-47(61)37-17-16-35(22-40(37)51)49(4,5)63;1-28-11-17-34(25-41(28)56-21-19-42(57)55-46(56)59)63(61,62)52-20-9-7-5-6-8-10-30-12-14-31(15-13-30)40-26-37-43(50-27-51-44(37)53-40)36-23-33(48)24-39(29(36)2)54-45(58)35-18-16-32(22-38(35)49)47(3,4)60;1-29-37(23-33(48)24-40(29)53-45(58)36-17-16-32(22-39(36)49)47(2,3)60)43-38-26-41(52-44(38)51-28-50-43)31-14-12-30(13-15-31)27-55(4)19-7-5-6-8-21-61-35-11-9-10-34(25-35)56-20-18-42(57)54-46(56)59/h12-17,21-26,28,63H,1,7-11,18-20,27H2,2-6H3,(H,55,62)(H,57,61)(H,53,54,56);11-18,22-27,52,60H,5-10,19-21H2,1-4H3,(H,54,58)(H,50,51,53)(H,55,57,59);9-17,22-26,28,60H,5-8,18-21,27H2,1-4H3,(H,53,58)(H,50,51,52)(H,54,57,59)
• InChIKey: ACNBVBPTJFABJD-UHFFFAOYSA-N
• XLogP: 27.22
• TPSA: 495.70 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 48
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2562.97
LogP ≤ 5	27.22
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

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-[7-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]heptyl]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-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]hexyl-methylamino]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-[[methyl-[7-[6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)-3-pyridinyl]-7-oxoheptyl]amino]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-[7-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]heptyl]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-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]hexyl-methylamino]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-[[methyl-[7-[6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)-3-pyridinyl]-7-oxoheptyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide (CID 167532120) is N-[3-[6-[4-[7-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]heptyl]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-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]hexyl-methylamino]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-[[methyl-[7-[6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)-3-pyridinyl]-7-oxoheptyl]amino]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-[7-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]heptyl]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-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]hexyl-methylamino]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-[[methyl-[7-[6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)-3-pyridinyl]-7-oxoheptyl]amino]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-[7-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]heptyl]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-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]hexyl-methylamino]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-[[methyl-[7-[6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)-3-pyridinyl]-7-oxoheptyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide is C=C1CCN(c2cc(C(=O)CCCCCCN(C)Cc3ccc(-c4cc5c(-c6cc(F)cc(NC(=O)c7ccc(C(C)(C)O)cc7F)c6C)ncnc5[nH]4)cc3)cnc2C)C(=O)N1.Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN(C)CCCCCCOc4cccc(N5CCC(=O)NC5=O)c4)cc3)cc12.Cc1ccc(S(=O)(=O)NCCCCCCCc2ccc(-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-[7-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]heptyl]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-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]hexyl-methylamino]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-[[methyl-[7-[6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)-3-pyridinyl]-7-oxoheptyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?

The InChIKey is ACNBVBPTJFABJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F2N8O4.C47H49F2N7O6S.C47H49F2N7O5/c1-29-18-20-59(48(62)55-29)43-21-34(26-52-31(43)3)44(60)11-9-7-8-10-19-58(6)27-32-12-14-33(15-13-32)42-25-39-45(53-28-54-46(39)56-42)38-23-36(50)24-41(30(38)2)57-47(61)37-17-16-35(22-40(37)51)49(4,5)63;1-28-11-17-34(25-41(28)56-21-19-42(57)55-46(56)59)63(61,62)52-20-9-7-5-6-8-10-30-12-14-31(15-13-30)40-26-37-43(50-27-51-44(37)53-40)36-23-33(48)24-39(29(36)2)54-45(58)35-18-16-32(22-38(35)49)47(3,4)60;1-29-37(23-33(48)24-40(29)53-45(58)36-17-16-32(22-39(36)49)47(2,3)60)43-38-26-41(52-44(38)51-28-50-43)31-14-12-30(13-15-31)27-55(4)19-7-5-6-8-21-61-35-11-9-10-34(25-35)56-20-18-42(57)54-46(56)59/h12-17,21-26,28,63H,1,7-11,18-20,27H2,2-6H3,(H,55,62)(H,57,61)(H,53,54,56);11-18,22-27,52,60H,5-10,19-21H2,1-4H3,(H,54,58)(H,50,51,53)(H,55,57,59);9-17,22-26,28,60H,5-8,18-21,27H2,1-4H3,(H,53,58)(H,50,51,52)(H,54,57,59).

What are the key properties of N-[3-[6-[4-[7-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]heptyl]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-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]hexyl-methylamino]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-[[methyl-[7-[6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)-3-pyridinyl]-7-oxoheptyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?

N-[3-[6-[4-[7-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]heptyl]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-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]hexyl-methylamino]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-[[methyl-[7-[6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)-3-pyridinyl]-7-oxoheptyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 2562.97 g/mol, XLogP of 27.22, 48 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[4-[7-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenyl]sulfonylamino]heptyl]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-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]hexyl-methylamino]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-[[methyl-[7-[6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)-3-pyridinyl]-7-oxoheptyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 167532120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).