4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]prop-2-ynyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;N-[3-[6-[4-[[4-[1-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]ethenyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

C148H161F4N27O16S — CID 167568319

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

4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]prop-2-ynyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;N-[3-[6-[4-[[4-[1-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]ethenyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 167568319) has the molecular formula C148H161F4N27O16S and a molecular weight of 2682.15 g/mol. Its IUPAC name is 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]prop-2-ynyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;N-[3-[6-[4-[[4-[1-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]ethenyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]prop-2-ynyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;N-[3-[6-[4-[[4-[1-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]ethenyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
• PubChem CID: 167568319
• Molecular Formula: C148H161F4N27O16S
• Molecular Weight: 2682.15 g/mol
• Exact Mass: 2680.23
• IUPAC Name: 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]prop-2-ynyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;N-[3-[6-[4-[[4-[1-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]ethenyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
• SMILES: C=C(c1ccc(N2CCC(=O)NC2=O)c(OC)c1)N1CCC(OC2CCN(Cc3ccc(-c4cc5c(-c6cc(F)cc(NC(=O)c7ccc(C(C)(C)O)cc7F)c6C)ncnc5[nH]4)cc3)CC2)CC1.C=C1CCN(c2ccc(C#CCN3CCOC4(CCN(CCCOc5ccc6c(Nc7cc(S(=O)(=O)NC)ccc7N(C)C)ncnc6c5)CC4)C3)cc2)C(=O)N1.Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCN(C(=O)N5CCN(CCC#Cc6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc3)cc12
• InChI: InChI=1S/C53H54F2N10O5.C53H56F2N8O6.C42H51N9O5S/c1-34-42(29-39(54)30-45(34)59-50(67)41-16-13-38(28-44(41)55)53(2,3)70)48-43-31-46(58-49(43)57-33-56-48)37-11-7-36(8-12-37)32-62-22-26-64(27-23-62)52(69)63-24-20-61(21-25-63)18-5-4-6-35-9-14-40(15-10-35)65-19-17-47(66)60-51(65)68;1-31-41(26-37(54)27-44(31)59-51(65)40-12-11-36(25-43(40)55)53(3,4)67)49-42-28-45(58-50(42)57-30-56-49)34-8-6-33(7-9-34)29-61-19-14-38(15-20-61)69-39-16-21-62(22-17-39)32(2)35-10-13-46(47(24-35)68-5)63-23-18-48(64)60-52(63)66;1-31-16-21-51(41(52)46-31)33-10-8-32(9-11-33)7-5-19-50-24-26-56-42(29-50)17-22-49(23-18-42)20-6-25-55-34-12-14-36-37(27-34)44-30-45-40(36)47-38-28-35(57(53,54)43-2)13-15-39(38)48(3)4/h7-16,28-31,33,70H,5,17-27,32H2,1-3H3,(H,59,67)(H,56,57,58)(H,60,66,68);6-13,24-28,30,38-39,67H,2,14-23,29H2,1,3-5H3,(H,59,65)(H,56,57,58)(H,60,64,66);8-15,27-28,30,43H,1,6,16-26,29H2,2-4H3,(H,46,52)(H,44,45,47)
• InChIKey: FOLSZQYGUDKCRA-UHFFFAOYSA-N
• XLogP: 20.80
• TPSA: 480.09 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 35
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2682.15
LogP ≤ 5	20.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]prop-2-ynyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;N-[3-[6-[4-[[4-[1-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]ethenyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

The IUPAC name of 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]prop-2-ynyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;N-[3-[6-[4-[[4-[1-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]ethenyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (CID 167568319) is 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]prop-2-ynyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;N-[3-[6-[4-[[4-[1-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]ethenyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide.

What is the SMILES notation for 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]prop-2-ynyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;N-[3-[6-[4-[[4-[1-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]ethenyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

The canonical SMILES for 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]prop-2-ynyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;N-[3-[6-[4-[[4-[1-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]ethenyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide is C=C(c1ccc(N2CCC(=O)NC2=O)c(OC)c1)N1CCC(OC2CCN(Cc3ccc(-c4cc5c(-c6cc(F)cc(NC(=O)c7ccc(C(C)(C)O)cc7F)c6C)ncnc5[nH]4)cc3)CC2)CC1.C=C1CCN(c2ccc(C#CCN3CCOC4(CCN(CCCOc5ccc6c(Nc7cc(S(=O)(=O)NC)ccc7N(C)C)ncnc6c5)CC4)C3)cc2)C(=O)N1.Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCN(C(=O)N5CCN(CCC#Cc6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)cc3)cc12.

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

The InChIKey is FOLSZQYGUDKCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H54F2N10O5.C53H56F2N8O6.C42H51N9O5S/c1-34-42(29-39(54)30-45(34)59-50(67)41-16-13-38(28-44(41)55)53(2,3)70)48-43-31-46(58-49(43)57-33-56-48)37-11-7-36(8-12-37)32-62-22-26-64(27-23-62)52(69)63-24-20-61(21-25-63)18-5-4-6-35-9-14-40(15-10-35)65-19-17-47(66)60-51(65)68;1-31-41(26-37(54)27-44(31)59-51(65)40-12-11-36(25-43(40)55)53(3,4)67)49-42-28-45(58-50(42)57-30-56-49)34-8-6-33(7-9-34)29-61-19-14-38(15-20-61)69-39-16-21-62(22-17-39)32(2)35-10-13-46(47(24-35)68-5)63-23-18-48(64)60-52(63)66;1-31-16-21-51(41(52)46-31)33-10-8-32(9-11-33)7-5-19-50-24-26-56-42(29-50)17-22-49(23-18-42)20-6-25-55-34-12-14-36-37(27-34)44-30-45-40(36)47-38-28-35(57(53,54)43-2)13-15-39(38)48(3)4/h7-16,28-31,33,70H,5,17-27,32H2,1-3H3,(H,59,67)(H,56,57,58)(H,60,66,68);6-13,24-28,30,38-39,67H,2,14-23,29H2,1,3-5H3,(H,59,65)(H,56,57,58)(H,60,64,66);8-15,27-28,30,43H,1,6,16-26,29H2,2-4H3,(H,46,52)(H,44,45,47).

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

4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]prop-2-ynyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;N-[3-[6-[4-[[4-[1-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]ethenyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 2682.15 g/mol, XLogP of 20.80, 35 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[3-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]prop-2-ynyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;N-[3-[6-[4-[[4-[1-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]ethenyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;N-[3-[6-[4-[[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 167568319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).