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-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-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

C145H153F6N23O14 — CID 167690644

About 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-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-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-[[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-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-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 167690644) has the molecular formula C145H153F6N23O14 and a molecular weight of 2555.95 g/mol. Its IUPAC name is 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-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-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-[[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-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-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: 167690644
• Molecular Formula: C145H153F6N23O14
• Molecular Weight: 2555.95 g/mol
• Exact Mass: 2554.19
• IUPAC Name: 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-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-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.C=C1CCN(c2cccc(OCCN(C)CC3CN(Cc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)CCO3)c2)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
• InChI: InChI=1S/C49H52F2N8O5.C49H52F2N8O4.C47H49F2N7O5/c1-30-15-16-59(48(61)54-30)36-7-6-8-37(24-36)63-19-17-57(5)27-38-28-58(18-20-64-38)26-32-9-11-33(12-10-32)44-25-41-45(52-29-53-46(41)55-44)40-22-35(50)23-43(31(40)2)56-47(60)39-14-13-34(21-42(39)51)49(3,4)62;1-29-18-20-59(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;1-29-37(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/h6-14,21-25,29,38,62H,1,15-20,26-28H2,2-5H3,(H,54,61)(H,56,60)(H,52,53,55);12-17,21-26,28,63H,1,7-11,18-20,27H2,2-6H3,(H,55,62)(H,57,61)(H,53,54,56);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: WWUYBWVBNPNTSC-UHFFFAOYSA-N
• XLogP: 26.64
• TPSA: 457.40 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 46
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2555.95
LogP ≤ 5	26.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

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-[[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-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-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-[[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-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-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 167690644) is 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-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-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-[[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-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-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-[[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-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-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.C=C1CCN(c2cccc(OCCN(C)CC3CN(Cc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)CCO3)c2)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.

What is the InChIKey of 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-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-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 WWUYBWVBNPNTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F2N8O5.C49H52F2N8O4.C47H49F2N7O5/c1-30-15-16-59(48(61)54-30)36-7-6-8-37(24-36)63-19-17-57(5)27-38-28-58(18-20-64-38)26-32-9-11-33(12-10-32)44-25-41-45(52-29-53-46(41)55-44)40-22-35(50)23-43(31(40)2)56-47(60)39-14-13-34(21-42(39)51)49(3,4)62;1-29-18-20-59(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;1-29-37(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/h6-14,21-25,29,38,62H,1,15-20,26-28H2,2-5H3,(H,54,61)(H,56,60)(H,52,53,55);12-17,21-26,28,63H,1,7-11,18-20,27H2,2-6H3,(H,55,62)(H,57,61)(H,53,54,56);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-[[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-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-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-[[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-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-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 2555.95 g/mol, XLogP of 26.64, 46 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[[2-[[methyl-[2-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]ethyl]amino]methyl]morpholin-4-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-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 167690644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).