4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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

C146H162F4N28O12S — CID 167579032

About 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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

4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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 167579032) has the molecular formula C146H162F4N28O12S and a molecular weight of 2609.14 g/mol. Its IUPAC name is 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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: 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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: 167579032
• Molecular Formula: C146H162F4N28O12S
• Molecular Weight: 2609.14 g/mol
• Exact Mass: 2607.26
• IUPAC Name: 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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(C#CCCN3CCN(C(=O)N4CCN(CCCOc5ccc6c(Nc7cc(S(=O)(=O)NC)ccc7N(C)C)ncnc6c5)CC4)CC3)cc2)C(=O)C1.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
• InChI: InChI=1S/C52H56F2N8O4.C49H50F2N10O3.C45H56N10O5S/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;1-34-17-20-55(43(56)30-34)36-11-9-35(10-12-36)8-5-6-18-51-21-25-53(26-22-51)45(57)54-27-23-52(24-28-54)19-7-29-60-37-13-15-39-40(31-37)47-33-48-44(39)49-41-32-38(61(58,59)46-2)14-16-42(41)50(3)4/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);9-16,31-33,46H,1,6-7,17-30H2,2-4H3,(H,47,48,49)
• InChIKey: GXSGIELTLXJDPJ-UHFFFAOYSA-N
• XLogP: 23.09
• TPSA: 451.72 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 41
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2609.14
LogP ≤ 5	23.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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 167579032) is 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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(C#CCCN3CCN(C(=O)N4CCN(CCCOc5ccc6c(Nc7cc(S(=O)(=O)NC)ccc7N(C)C)ncnc6c5)CC4)CC3)cc2)C(=O)C1.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.

What is the InChIKey of 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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 GXSGIELTLXJDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56F2N8O4.C49H50F2N10O3.C45H56N10O5S/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;1-34-17-20-55(43(56)30-34)36-11-9-35(10-12-36)8-5-6-18-51-21-25-53(26-22-51)45(57)54-27-23-52(24-28-54)19-7-29-60-37-13-15-39-40(31-37)47-33-48-44(39)49-41-32-38(61(58,59)46-2)14-16-42(41)50(3)4/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);9-16,31-33,46H,1,6-7,17-30H2,2-4H3,(H,47,48,49).

What are the key properties of 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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?

4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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 2609.14 g/mol, XLogP of 23.09, 41 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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 167579032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).