4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[4-(4-methylidene-2-oxo-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]phenyl]-4-(2-hydroxypropan-2-yl)benzamide

C140H162F2N30O14S2 — CID 167622398

About 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[4-(4-methylidene-2-oxo-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]phenyl]-4-(2-hydroxypropan-2-yl)benzamide

4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[4-(4-methylidene-2-oxo-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]phenyl]-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 167622398) has the molecular formula C140H162F2N30O14S2 and a molecular weight of 2591.16 g/mol. Its IUPAC name is 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[4-(4-methylidene-2-oxo-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]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-oxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[4-(4-methylidene-2-oxo-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]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
• PubChem CID: 167622398
• Molecular Formula: C140H162F2N30O14S2
• Molecular Weight: 2591.16 g/mol
• Exact Mass: 2589.23
• IUPAC Name: 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[4-(4-methylidene-2-oxo-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]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)N1.C=C1CCN(c2ccc(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)cc2)C(=O)N1.C=C1CCN(c2ccc(C#CCN3CCOC4(CCN(CCCOc5ccc6c(Nc7cc(S(=O)(=O)NC)ccc7N(C)C)ncnc6c5)CC4)C3)cc2)C(=O)N1
• InChI: InChI=1S/C54H56F2N10O4.C44H55N11O5S.C42H51N9O5S/c1-35-18-20-66(52(68)59-35)42-15-10-37(11-16-42)7-5-6-19-62-21-25-64(26-22-62)53(69)65-27-23-63(24-28-65)33-38-8-12-39(13-9-38)48-32-45-49(57-34-58-50(45)60-48)44-30-41(55)31-47(36(44)2)61-51(67)43-17-14-40(29-46(43)56)54(3,4)70;1-33-17-20-55(43(56)48-33)35-11-9-34(10-12-35)8-5-6-18-51-21-25-53(26-22-51)44(57)54-27-23-52(24-28-54)19-7-29-60-36-13-15-38-39(30-36)46-32-47-42(38)49-40-31-37(61(58,59)45-2)14-16-41(40)50(3)4;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/h8-17,29-32,34,70H,1,6,18-28,33H2,2-4H3,(H,59,68)(H,61,67)(H,57,58,60);9-16,30-32,45H,1,6-7,17-29H2,2-4H3,(H,48,56)(H,46,47,49);8-15,27-28,30,43H,1,6,16-26,29H2,2-4H3,(H,46,52)(H,44,45,47)
• InChIKey: MPXZQDBJBPUKOR-UHFFFAOYSA-N
• XLogP: 17.20
• TPSA: 456.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 35
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2591.16
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	10
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-[4-[4-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[4-(4-methylidene-2-oxo-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]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-oxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[4-(4-methylidene-2-oxo-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]phenyl]-4-(2-hydroxypropan-2-yl)benzamide (CID 167622398) is 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[4-(4-methylidene-2-oxo-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]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-oxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[4-(4-methylidene-2-oxo-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]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-oxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[4-(4-methylidene-2-oxo-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]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)N1.C=C1CCN(c2ccc(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)cc2)C(=O)N1.C=C1CCN(c2ccc(C#CCN3CCOC4(CCN(CCCOc5ccc6c(Nc7cc(S(=O)(=O)NC)ccc7N(C)C)ncnc6c5)CC4)C3)cc2)C(=O)N1.

What is the InChIKey of 4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[4-(4-methylidene-2-oxo-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]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?

The InChIKey is MPXZQDBJBPUKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56F2N10O4.C44H55N11O5S.C42H51N9O5S/c1-35-18-20-66(52(68)59-35)42-15-10-37(11-16-42)7-5-6-19-62-21-25-64(26-22-62)53(69)65-27-23-63(24-28-65)33-38-8-12-39(13-9-38)48-32-45-49(57-34-58-50(45)60-48)44-30-41(55)31-47(36(44)2)61-51(67)43-17-14-40(29-46(43)56)54(3,4)70;1-33-17-20-55(43(56)48-33)35-11-9-34(10-12-35)8-5-6-18-51-21-25-53(26-22-51)44(57)54-27-23-52(24-28-54)19-7-29-60-36-13-15-38-39(30-36)46-32-47-42(38)49-40-31-37(61(58,59)45-2)14-16-41(40)50(3)4;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/h8-17,29-32,34,70H,1,6,18-28,33H2,2-4H3,(H,59,68)(H,61,67)(H,57,58,60);9-16,30-32,45H,1,6-7,17-29H2,2-4H3,(H,48,56)(H,46,47,49);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-[4-[4-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[4-(4-methylidene-2-oxo-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]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?

4-(dimethylamino)-N-methyl-3-[[7-[3-[4-[4-[4-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[4-(4-methylidene-2-oxo-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]phenyl]-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 2591.16 g/mol, XLogP of 17.20, 35 rotatable bonds, 10 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-[4-[4-[4-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]but-3-ynyl]piperazine-1-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]amino]benzenesulfonamide;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;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[4-[4-[4-(4-methylidene-2-oxo-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]phenyl]-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 167622398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).