4-[4-[[3-[5-chloro-2-[3-[[4-(4-hydroxybut-2-enoylamino)phenyl]sulfonylamino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]-N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]benzamide

C59H50Cl2N14O6S — CID 123280840

About 4-[4-[[3-[5-chloro-2-[3-[[4-(4-hydroxybut-2-enoylamino)phenyl]sulfonylamino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]-N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]benzamide

4-[4-[[3-[5-chloro-2-[3-[[4-(4-hydroxybut-2-enoylamino)phenyl]sulfonylamino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]-N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 123280840) has the molecular formula C59H50Cl2N14O6S and a molecular weight of 1154.11 g/mol. Its IUPAC name is 4-[4-[[3-[5-chloro-2-[3-[[4-(4-hydroxybut-2-enoylamino)phenyl]sulfonylamino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]-N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[3-[5-chloro-2-[3-[[4-(4-hydroxybut-2-enoylamino)phenyl]sulfonylamino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]-N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]benzamide
• PubChem CID: 123280840
• Molecular Formula: C59H50Cl2N14O6S
• Molecular Weight: 1154.11 g/mol
• Exact Mass: 1152.31
• IUPAC Name: 4-[4-[[3-[5-chloro-2-[3-[[4-(4-hydroxybut-2-enoylamino)phenyl]sulfonylamino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]-N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]benzamide
• SMILES: CN(CC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccc5ccn(C)c5n4)n3)c2)cc1)Cc1ccc2c(-c3nc(Nc4cccc(NS(=O)(=O)c5ccc(NC(=O)C=CCO)cc5)c4)ncc3Cl)c[nH]c2c1
• InChI: InChI=1S/C59H50Cl2N14O6S/c1-74(26-5-11-52(77)65-39-17-14-38(15-18-39)57(79)67-41-7-3-8-42(30-41)68-59-64-34-49(61)55(72-59)50-24-16-37-25-27-75(2)56(37)70-50)35-36-13-23-46-47(32-62-51(46)29-36)54-48(60)33-63-58(71-54)69-43-9-4-10-44(31-43)73-82(80,81)45-21-19-40(20-22-45)66-53(78)12-6-28-76/h3-25,27,29-34,62,73,76H,26,28,35H2,1-2H3,(H,65,77)(H,66,78)(H,67,79)(H,63,69,71)(H,64,68,72)
• InChIKey: YBJXIOUURQNSSZ-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 266.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1154.11
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[5-chloro-2-[3-[[4-(4-hydroxybut-2-enoylamino)phenyl]sulfonylamino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]-N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The IUPAC name of 4-[4-[[3-[5-chloro-2-[3-[[4-(4-hydroxybut-2-enoylamino)phenyl]sulfonylamino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]-N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]benzamide (CID 123280840) is 4-[4-[[3-[5-chloro-2-[3-[[4-(4-hydroxybut-2-enoylamino)phenyl]sulfonylamino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]-N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]benzamide.

What is the SMILES notation for 4-[4-[[3-[5-chloro-2-[3-[[4-(4-hydroxybut-2-enoylamino)phenyl]sulfonylamino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]-N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The canonical SMILES for 4-[4-[[3-[5-chloro-2-[3-[[4-(4-hydroxybut-2-enoylamino)phenyl]sulfonylamino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]-N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]benzamide is CN(CC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccc5ccn(C)c5n4)n3)c2)cc1)Cc1ccc2c(-c3nc(Nc4cccc(NS(=O)(=O)c5ccc(NC(=O)C=CCO)cc5)c4)ncc3Cl)c[nH]c2c1.

What is the InChIKey of 4-[4-[[3-[5-chloro-2-[3-[[4-(4-hydroxybut-2-enoylamino)phenyl]sulfonylamino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]-N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The InChIKey is YBJXIOUURQNSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H50Cl2N14O6S/c1-74(26-5-11-52(77)65-39-17-14-38(15-18-39)57(79)67-41-7-3-8-42(30-41)68-59-64-34-49(61)55(72-59)50-24-16-37-25-27-75(2)56(37)70-50)35-36-13-23-46-47(32-62-51(46)29-36)54-48(60)33-63-58(71-54)69-43-9-4-10-44(31-43)73-82(80,81)45-21-19-40(20-22-45)66-53(78)12-6-28-76/h3-25,27,29-34,62,73,76H,26,28,35H2,1-2H3,(H,65,77)(H,66,78)(H,67,79)(H,63,69,71)(H,64,68,72).

What are the key properties of 4-[4-[[3-[5-chloro-2-[3-[[4-(4-hydroxybut-2-enoylamino)phenyl]sulfonylamino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]-N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

4-[4-[[3-[5-chloro-2-[3-[[4-(4-hydroxybut-2-enoylamino)phenyl]sulfonylamino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]-N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 1154.11 g/mol, XLogP of 10.93, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-[5-chloro-2-[3-[[4-(4-hydroxybut-2-enoylamino)phenyl]sulfonylamino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]-N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 123280840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).