4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[3-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide

C141H166F2N26O17S2 — CID 167700274

About 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[3-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide

4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[3-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 167700274) has the molecular formula C141H166F2N26O17S2 and a molecular weight of 2599.17 g/mol. Its IUPAC name is 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[3-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[3-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
• PubChem CID: 167700274
• Molecular Formula: C141H166F2N26O17S2
• Molecular Weight: 2599.17 g/mol
• Exact Mass: 2597.23
• IUPAC Name: 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[3-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
• SMILES: C=C1CCN(c2cc(C(=O)N3CCC(OC4CCN(CCCOc5ccc6c(Nc7cc(S(=O)(=O)NC)ccc7N(C)C)ncnc6c5)CC4)CC3)ccc2OC)C(=O)C1.C=C1CCN(c2cc(C(=O)N3CCC4(CCN(CCCOc5ccc6c(Nc7cc(S(=O)(=O)NC)ccc7N(C)C)ncnc6c5)CC4)CC3)ccc2OC)C(=O)N1.C=C1CCN(c2cccc(C#CCCN3CCN(C(=O)N4CCN(Cc5ccc(-c6cc7c(-c8cc(F)cc(NC(=O)c9ccc(C(C)(C)O)cc9F)c8C)ncnc7[nH]6)cc5)CC4)CC3)c2)C(=O)C1
• InChI: InChI=1S/C55H57F2N9O4.C44H56N8O7S.C42H53N9O6S/c1-36-17-19-66(50(67)28-36)43-10-7-9-38(29-43)8-5-6-18-62-20-24-64(25-21-62)54(69)65-26-22-63(23-27-65)34-39-11-13-40(14-12-39)49-33-46-51(58-35-59-52(46)60-49)45-31-42(56)32-48(37(45)2)61-53(68)44-16-15-41(30-47(44)57)55(3,4)70;1-30-13-23-52(42(53)25-30)40-26-31(7-12-41(40)57-5)44(54)51-21-16-33(17-22-51)59-32-14-19-50(20-15-32)18-6-24-58-34-8-10-36-37(27-34)46-29-47-43(36)48-38-28-35(60(55,56)45-2)9-11-39(38)49(3)4;1-29-13-19-51(41(53)46-29)37-25-30(7-12-38(37)56-5)40(52)50-22-16-42(17-23-50)14-20-49(21-15-42)18-6-24-57-31-8-10-33-34(26-31)44-28-45-39(33)47-35-27-32(58(54,55)43-2)9-11-36(35)48(3)4/h7,9-16,29-33,35,70H,1,6,17-28,34H2,2-4H3,(H,61,68)(H,58,59,60);7-12,26-29,32-33,45H,1,6,13-25H2,2-5H3,(H,46,47,48);7-12,25-28,43H,1,6,13-24H2,2-5H3,(H,46,53)(H,44,45,47)
• InChIKey: YGUDDTVAQLIYKY-UHFFFAOYSA-N
• XLogP: 19.51
• TPSA: 461.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 38
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2599.17
LogP ≤ 5	19.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

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)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[3-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?

The IUPAC name of 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[3-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide (CID 167700274) is 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[3-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]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)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[3-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?

The canonical SMILES for 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[3-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide is C=C1CCN(c2cc(C(=O)N3CCC(OC4CCN(CCCOc5ccc6c(Nc7cc(S(=O)(=O)NC)ccc7N(C)C)ncnc6c5)CC4)CC3)ccc2OC)C(=O)C1.C=C1CCN(c2cc(C(=O)N3CCC4(CCN(CCCOc5ccc6c(Nc7cc(S(=O)(=O)NC)ccc7N(C)C)ncnc6c5)CC4)CC3)ccc2OC)C(=O)N1.C=C1CCN(c2cccc(C#CCCN3CCN(C(=O)N4CCN(Cc5ccc(-c6cc7c(-c8cc(F)cc(NC(=O)c9ccc(C(C)(C)O)cc9F)c8C)ncnc7[nH]6)cc5)CC4)CC3)c2)C(=O)C1.

What is the InChIKey of 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[3-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?

The InChIKey is YGUDDTVAQLIYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57F2N9O4.C44H56N8O7S.C42H53N9O6S/c1-36-17-19-66(50(67)28-36)43-10-7-9-38(29-43)8-5-6-18-62-20-24-64(25-21-62)54(69)65-26-22-63(23-27-65)34-39-11-13-40(14-12-39)49-33-46-51(58-35-59-52(46)60-49)45-31-42(56)32-48(37(45)2)61-53(68)44-16-15-41(30-47(44)57)55(3,4)70;1-30-13-23-52(42(53)25-30)40-26-31(7-12-41(40)57-5)44(54)51-21-16-33(17-22-51)59-32-14-19-50(20-15-32)18-6-24-58-34-8-10-36-37(27-34)46-29-47-43(36)48-38-28-35(60(55,56)45-2)9-11-39(38)49(3)4;1-29-13-19-51(41(53)46-29)37-25-30(7-12-38(37)56-5)40(52)50-22-16-42(17-23-50)14-20-49(21-15-42)18-6-24-57-31-8-10-33-34(26-31)44-28-45-39(33)47-35-27-32(58(54,55)43-2)9-11-36(35)48(3)4/h7,9-16,29-33,35,70H,1,6,17-28,34H2,2-4H3,(H,61,68)(H,58,59,60);7-12,26-29,32-33,45H,1,6,13-25H2,2-5H3,(H,46,47,48);7-12,25-28,43H,1,6,13-24H2,2-5H3,(H,46,53)(H,44,45,47).

What are the key properties of 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[3-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?

4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[3-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 2599.17 g/mol, XLogP of 19.51, 38 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[3-(4-methylidene-2-oxopiperidin-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 167700274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).