N-[5-[[5-cyano-4-[6-[[[(E)-4-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

C64H56N16O5S — CID 147000580

IUPACN-[5-[[5-cyano-4-[6-[[[(E)-4-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCc1ccc(Nc2ncc(C#N)c(-c3c[nH]c4cc(CN(C)C/C=C/C(=O)Nc5ccc(S(=O)(=O)Nc6cccc(Nc7ncc(C#N)c(-c8c[nH]c9ccccc89)n7)c6)cc5)ccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1
InChIInChI=1S/C64H56N16O5S/c1-40-16-20-48(32-56(40)75-62(83)42-18-21-45(22-19-42)71-58(81)14-8-28-79(2)3)74-64-70-36-44(34-66)61(77-64)54-38-68-57-30-41(17-27-52(54)57)39-80(4)29-9-15-59(82)72-46-23-25-50(26-24-46)86(84,85)78-49-11-7-10-47(31-49)73-63-69-35-43(33-65)60(76-63)53-37-67-55-13-6-5-12-51(53)55/h5-27,30-32,35-38,67-68,78H,28-29,39H2,1-4H3,(H,71,81)(H,72,82)(H,75,83)(H,69,73,76)(H,70,74,77)/b14-8+,15-9+
InChIKeyARYMIGLZPJVMSK-VOMDNODZSA-N
MW1161.33 g/mol
LogP10.84
Rot. Bonds21

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

N-[5-[[5-cyano-4-[6-[[[(E)-4-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 147000580) has the molecular formula C64H56N16O5S and a molecular weight of 1161.33 g/mol. Its IUPAC name is N-[5-[[5-cyano-4-[6-[[[(E)-4-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-[5-[[5-cyano-4-[6-[[[(E)-4-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
PubChem CID147000580
Molecular FormulaC64H56N16O5S
Molecular Weight1161.33 g/mol
Exact Mass1160.43
IUPAC NameN-[5-[[5-cyano-4-[6-[[[(E)-4-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCc1ccc(Nc2ncc(C#N)c(-c3c[nH]c4cc(CN(C)C/C=C/C(=O)Nc5ccc(S(=O)(=O)Nc6cccc(Nc7ncc(C#N)c(-c8c[nH]c9ccccc89)n7)c6)cc5)ccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1
InChIInChI=1S/C64H56N16O5S/c1-40-16-20-48(32-56(40)75-62(83)42-18-21-45(22-19-42)71-58(81)14-8-28-79(2)3)74-64-70-36-44(34-66)61(77-64)54-38-68-57-30-41(17-27-52(54)57)39-80(4)29-9-15-59(82)72-46-23-25-50(26-24-46)86(84,85)78-49-11-7-10-47(31-49)73-63-69-35-43(33-65)60(76-63)53-37-67-55-13-6-5-12-51(53)55/h5-27,30-32,35-38,67-68,78H,28-29,39H2,1-4H3,(H,71,81)(H,72,82)(H,75,83)(H,69,73,76)(H,70,74,77)/b14-8+,15-9+
InChIKeyARYMIGLZPJVMSK-VOMDNODZSA-N
XLogP10.84
TPSA294.73 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001161.33
LogP ≤ 510.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[5-[[5-cyano-4-[6-[[[(E)-4-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-cyano-4-[6-[[[(E)-4-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The IUPAC name of N-[5-[[5-cyano-4-[6-[[[(E)-4-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 147000580) is N-[5-[[5-cyano-4-[6-[[[(E)-4-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.
What is the SMILES notation for N-[5-[[5-cyano-4-[6-[[[(E)-4-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The canonical SMILES for N-[5-[[5-cyano-4-[6-[[[(E)-4-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is Cc1ccc(Nc2ncc(C#N)c(-c3c[nH]c4cc(CN(C)C/C=C/C(=O)Nc5ccc(S(=O)(=O)Nc6cccc(Nc7ncc(C#N)c(-c8c[nH]c9ccccc89)n7)c6)cc5)ccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1.
What is the InChIKey of N-[5-[[5-cyano-4-[6-[[[(E)-4-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The InChIKey is ARYMIGLZPJVMSK-VOMDNODZSA-N. The full InChI is InChI=1S/C64H56N16O5S/c1-40-16-20-48(32-56(40)75-62(83)42-18-21-45(22-19-42)71-58(81)14-8-28-79(2)3)74-64-70-36-44(34-66)61(77-64)54-38-68-57-30-41(17-27-52(54)57)39-80(4)29-9-15-59(82)72-46-23-25-50(26-24-46)86(84,85)78-49-11-7-10-47(31-49)73-63-69-35-43(33-65)60(76-63)53-37-67-55-13-6-5-12-51(53)55/h5-27,30-32,35-38,67-68,78H,28-29,39H2,1-4H3,(H,71,81)(H,72,82)(H,75,83)(H,69,73,76)(H,70,74,77)/b14-8+,15-9+.
What are the key properties of N-[5-[[5-cyano-4-[6-[[[(E)-4-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
N-[5-[[5-cyano-4-[6-[[[(E)-4-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 1161.33 g/mol, XLogP of 10.84, 21 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-cyano-4-[6-[[[(E)-4-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 147000580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).