1-[5-[2-[4-[3-[[5-[4-[3-[2-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione;N-[3-[6-[4-[8-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]octyl]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

C144H156F5N23O17 — CID 167537212

About 1-[5-[2-[4-[3-[[5-[4-[3-[2-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione;N-[3-[6-[4-[8-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]octyl]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

1-[5-[2-[4-[3-[[5-[4-[3-[2-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione;N-[3-[6-[4-[8-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]octyl]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 (PubChem CID 167537212) has the molecular formula C144H156F5N23O17 and a molecular weight of 2575.97 g/mol. Its IUPAC name is 1-[5-[2-[4-[3-[[5-[4-[3-[2-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione;N-[3-[6-[4-[8-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]octyl]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.

Molecular Properties

• Compound Name: 1-[5-[2-[4-[3-[[5-[4-[3-[2-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione;N-[3-[6-[4-[8-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]octyl]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
• PubChem CID: 167537212
• Molecular Formula: C144H156F5N23O17
• Molecular Weight: 2575.97 g/mol
• Exact Mass: 2574.20
• IUPAC Name: 1-[5-[2-[4-[3-[[5-[4-[3-[2-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione;N-[3-[6-[4-[8-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]octyl]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
• SMILES: 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(CCCCCCCCOc4cccc(N5CCC(=O)NC5=O)c4)cc3)cc12.Cc1ccc(OCC(=O)N2CCN(CCCOc3ccc(-c4cc5c(-c6cc(F)cc(CC(=O)N7CC(O)(CC(C)(C)C)C7)c6C)ncnc5[nH]4)cn3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C49H52F2N8O5.C48H56FN9O7.C47H48F2N6O5/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;1-30-7-9-35(22-39(30)58-13-11-40(59)54-46(58)62)65-25-43(61)56-16-14-55(15-17-56)12-6-18-64-41-10-8-32(24-50-41)38-23-37-44(51-29-52-45(37)53-38)36-21-34(49)19-33(31(36)2)20-42(60)57-27-48(63,28-57)26-47(3,4)5;1-29-37(24-33(48)25-40(29)53-45(57)36-19-18-32(23-39(36)49)47(2,3)59)43-38-27-41(52-44(38)51-28-50-43)31-16-14-30(15-17-31)11-8-6-4-5-7-9-22-60-35-13-10-12-34(26-35)55-21-20-42(56)54-46(55)58/h6-14,21-25,29,38,62H,1,15-20,26-28H2,2-5H3,(H,54,61)(H,56,60)(H,52,53,55);7-10,19,21-24,29,63H,6,11-18,20,25-28H2,1-5H3,(H,51,52,53)(H,54,59,62);10,12-19,23-28,59H,4-9,11,20-22H2,1-3H3,(H,53,57)(H,50,51,52)(H,54,56,58)
• InChIKey: ASAURTIXUCSZCR-UHFFFAOYSA-N
• XLogP: 23.20
• TPSA: 484.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 44
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2575.97
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-[3-[[5-[4-[3-[2-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione;N-[3-[6-[4-[8-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]octyl]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?

The IUPAC name of 1-[5-[2-[4-[3-[[5-[4-[3-[2-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione;N-[3-[6-[4-[8-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]octyl]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 (CID 167537212) is 1-[5-[2-[4-[3-[[5-[4-[3-[2-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione;N-[3-[6-[4-[8-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]octyl]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.

What is the SMILES notation for 1-[5-[2-[4-[3-[[5-[4-[3-[2-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione;N-[3-[6-[4-[8-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]octyl]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?

The canonical SMILES for 1-[5-[2-[4-[3-[[5-[4-[3-[2-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione;N-[3-[6-[4-[8-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]octyl]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 is 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(CCCCCCCCOc4cccc(N5CCC(=O)NC5=O)c4)cc3)cc12.Cc1ccc(OCC(=O)N2CCN(CCCOc3ccc(-c4cc5c(-c6cc(F)cc(CC(=O)N7CC(O)(CC(C)(C)C)C7)c6C)ncnc5[nH]4)cn3)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of 1-[5-[2-[4-[3-[[5-[4-[3-[2-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione;N-[3-[6-[4-[8-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]octyl]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?

The InChIKey is ASAURTIXUCSZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F2N8O5.C48H56FN9O7.C47H48F2N6O5/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;1-30-7-9-35(22-39(30)58-13-11-40(59)54-46(58)62)65-25-43(61)56-16-14-55(15-17-56)12-6-18-64-41-10-8-32(24-50-41)38-23-37-44(51-29-52-45(37)53-38)36-21-34(49)19-33(31(36)2)20-42(60)57-27-48(63,28-57)26-47(3,4)5;1-29-37(24-33(48)25-40(29)53-45(57)36-19-18-32(23-39(36)49)47(2,3)59)43-38-27-41(52-44(38)51-28-50-43)31-16-14-30(15-17-31)11-8-6-4-5-7-9-22-60-35-13-10-12-34(26-35)55-21-20-42(56)54-46(55)58/h6-14,21-25,29,38,62H,1,15-20,26-28H2,2-5H3,(H,54,61)(H,56,60)(H,52,53,55);7-10,19,21-24,29,63H,6,11-18,20,25-28H2,1-5H3,(H,51,52,53)(H,54,59,62);10,12-19,23-28,59H,4-9,11,20-22H2,1-3H3,(H,53,57)(H,50,51,52)(H,54,56,58).

What are the key properties of 1-[5-[2-[4-[3-[[5-[4-[3-[2-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione;N-[3-[6-[4-[8-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]octyl]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?

1-[5-[2-[4-[3-[[5-[4-[3-[2-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione;N-[3-[6-[4-[8-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]octyl]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 has a molecular weight of 2575.97 g/mol, XLogP of 23.20, 44 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[4-[3-[[5-[4-[3-[2-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]-2-oxoethoxy]-2-methylphenyl]-1,3-diazinane-2,4-dione;N-[3-[6-[4-[8-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]octyl]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 is sourced from PubChem (CID 167537212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).