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;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide

C148H155F6N25O13S — CID 167535175

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;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]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;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 167535175) has the molecular formula C148H155F6N25O13S and a molecular weight of 2638.08 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;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]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;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
• PubChem CID: 167535175
• Molecular Formula: C148H155F6N25O13S
• Molecular Weight: 2638.08 g/mol
• Exact Mass: 2636.19
• 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;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]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.C=C1CCN(c2cccc(-c3cn(CCCCCCNCc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)nn3)c2)C(=O)N1.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/C52H56F2N8O4.C49H50F2N10O3.C47H49F2N7O6S/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;1-30-18-21-61(48(63)55-30)37-11-9-10-34(22-37)44-28-60(59-58-44)20-8-6-5-7-19-52-27-32-12-14-33(15-13-32)43-26-40-45(53-29-54-46(40)56-43)39-24-36(50)25-42(31(39)2)57-47(62)38-17-16-35(23-41(38)51)49(3,4)64;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/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);9-17,22-26,28-29,52,64H,1,5-8,18-21,27H2,2-4H3,(H,55,63)(H,57,62)(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)
• InChIKey: ALWBKYFMHDWOMV-UHFFFAOYSA-N
• XLogP: 27.08
• TPSA: 491.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 44
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2638.08
LogP ≤ 5	27.08
H-Bond Donors ≤ 5	14
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-[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;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]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;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide (CID 167535175) 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;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]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;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]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;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]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.C=C1CCN(c2cccc(-c3cn(CCCCCCNCc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)nn3)c2)C(=O)N1.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;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?

The InChIKey is ALWBKYFMHDWOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56F2N8O4.C49H50F2N10O3.C47H49F2N7O6S/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;1-30-18-21-61(48(63)55-30)37-11-9-10-34(22-37)44-28-60(59-58-44)20-8-6-5-7-19-52-27-32-12-14-33(15-13-32)43-26-40-45(53-29-54-46(40)56-43)39-24-36(50)25-42(31(39)2)57-47(62)38-17-16-35(23-41(38)51)49(3,4)64;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/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);9-17,22-26,28-29,52,64H,1,5-8,18-21,27H2,2-4H3,(H,55,63)(H,57,62)(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).

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;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]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;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 2638.08 g/mol, XLogP of 27.08, 44 rotatable bonds, 14 hydrogen bond donors, and 25 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;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 167535175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).