N-[3-[[4-[6-[[[4-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide

C62H54ClN15O5S — CID 123332025

About N-[3-[[4-[6-[[[4-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide

N-[3-[[4-[6-[[[4-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide (PubChem CID 123332025) has the molecular formula C62H54ClN15O5S and a molecular weight of 1156.73 g/mol. Its IUPAC name is N-[3-[[4-[6-[[[4-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide.

Molecular Properties

• Compound Name: N-[3-[[4-[6-[[[4-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide
• PubChem CID: 123332025
• Molecular Formula: C62H54ClN15O5S
• Molecular Weight: 1156.73 g/mol
• Exact Mass: 1155.38
• IUPAC Name: N-[3-[[4-[6-[[[4-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide
• SMILES: CN(C)CC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5cc(CN(C)CC=CC(=O)Nc6ccc(S(=O)(=O)Nc7cccc(Nc8ncc(Cl)c(-c9c[nH]c%10ccccc9%10)n8)c7)cc6)ccc45)n3)c2)cc1
• InChI: InChI=1S/C62H54ClN15O5S/c1-77(2)28-8-16-56(79)69-42-21-19-40(20-22-42)60(81)71-44-10-6-11-45(31-44)72-61-67-34-41(33-64)58(74-61)51-35-66-55-30-39(18-27-50(51)55)38-78(3)29-9-17-57(80)70-43-23-25-48(26-24-43)84(82,83)76-47-13-7-12-46(32-47)73-62-68-37-53(63)59(75-62)52-36-65-54-15-5-4-14-49(52)54/h4-27,30-32,34-37,65-66,76H,28-29,38H2,1-3H3,(H,69,79)(H,70,80)(H,71,81)(H,67,72,74)(H,68,73,75)
• InChIKey: TWIZYYUONRSOJK-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 270.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1156.73
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[6-[[[4-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide?

The IUPAC name of N-[3-[[4-[6-[[[4-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide (CID 123332025) is N-[3-[[4-[6-[[[4-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide.

What is the SMILES notation for N-[3-[[4-[6-[[[4-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide?

The canonical SMILES for N-[3-[[4-[6-[[[4-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide is CN(C)CC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5cc(CN(C)CC=CC(=O)Nc6ccc(S(=O)(=O)Nc7cccc(Nc8ncc(Cl)c(-c9c[nH]c%10ccccc9%10)n8)c7)cc6)ccc45)n3)c2)cc1.

What is the InChIKey of N-[3-[[4-[6-[[[4-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide?

The InChIKey is TWIZYYUONRSOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54ClN15O5S/c1-77(2)28-8-16-56(79)69-42-21-19-40(20-22-42)60(81)71-44-10-6-11-45(31-44)72-61-67-34-41(33-64)58(74-61)51-35-66-55-30-39(18-27-50(51)55)38-78(3)29-9-17-57(80)70-43-23-25-48(26-24-43)84(82,83)76-47-13-7-12-46(32-47)73-62-68-37-53(63)59(75-62)52-36-65-54-15-5-4-14-49(52)54/h4-27,30-32,34-37,65-66,76H,28-29,38H2,1-3H3,(H,69,79)(H,70,80)(H,71,81)(H,67,72,74)(H,68,73,75).

What are the key properties of N-[3-[[4-[6-[[[4-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide?

N-[3-[[4-[6-[[[4-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide has a molecular weight of 1156.73 g/mol, XLogP of 11.31, 21 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[6-[[[4-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide is sourced from PubChem (CID 123332025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).