N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane

C66H64N16O5S — CID 145208043

IUPACN-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane
SMILESCC.CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)c2)cc1.Cc1ccc(Nc2ncc(C#N)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1
InChIInChI=1S/C33H30N8O2.C31H28N8O3S.C2H6/c1-21-10-13-25(38-33-36-19-23(18-34)31(40-33)27-20-35-28-8-5-4-7-26(27)28)17-29(21)39-32(43)22-11-14-24(15-12-22)37-30(42)9-6-16-41(2)3;1-39(2)16-6-11-29(40)35-22-12-14-25(15-13-22)43(41,42)38-24-8-5-7-23(17-24)36-31-34-19-21(18-32)30(37-31)27-20-33-28-10-4-3-9-26(27)28;1-2/h4-15,17,19-20,35H,16H2,1-3H3,(H,37,42)(H,39,43)(H,36,38,40);3-15,17,19-20,33,38H,16H2,1-2H3,(H,35,40)(H,34,36,37);1-2H3/b9-6+;11-6+;
InChIKeyTYHFYLADDBTIQK-WRRCCNPASA-N
MW1193.41 g/mol
LogP11.98
Rot. Bonds19

About N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane

N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane (PubChem CID 145208043) has the molecular formula C66H64N16O5S and a molecular weight of 1193.41 g/mol. Its IUPAC name is N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane.

Molecular Properties

Compound NameN-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane
PubChem CID145208043
Molecular FormulaC66H64N16O5S
Molecular Weight1193.41 g/mol
Exact Mass1192.50
IUPAC NameN-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane
SMILESCC.CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)c2)cc1.Cc1ccc(Nc2ncc(C#N)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1
InChIInChI=1S/C33H30N8O2.C31H28N8O3S.C2H6/c1-21-10-13-25(38-33-36-19-23(18-34)31(40-33)27-20-35-28-8-5-4-7-26(27)28)17-29(21)39-32(43)22-11-14-24(15-12-22)37-30(42)9-6-16-41(2)3;1-39(2)16-6-11-29(40)35-22-12-14-25(15-13-22)43(41,42)38-24-8-5-7-23(17-24)36-31-34-19-21(18-32)30(37-31)27-20-33-28-10-4-3-9-26(27)28;1-2/h4-15,17,19-20,35H,16H2,1-3H3,(H,37,42)(H,39,43)(H,36,38,40);3-15,17,19-20,33,38H,16H2,1-2H3,(H,35,40)(H,34,36,37);1-2H3/b9-6+;11-6+;
InChIKeyTYHFYLADDBTIQK-WRRCCNPASA-N
XLogP11.98
TPSA294.73 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001193.41
LogP ≤ 511.98
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-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane with MolForge

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Related Compounds

3-(1H-indol-3-yl)-N-[4-(2-pyrimidinylsulfamoyl)phenyl]propanamide
CID 2161504
5-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-phenyl)-1H-indole-3-carboxylic acid amide
CID 44353923
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]amino]phenyl]benzamide
CID 74220625
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]amino]phenyl]benzamide
CID 74220695
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 74220760
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 74221540
(E)-N-(4-(N-(3-(5-cyano-4-(1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)sulfamoyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 121302691
(E)-N-(3-(5-cyano-4-(1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide
CID 121302693
(E)-N-(5-(5-cyano-4-(1H-indol-3-yl)pyrimidin-2-ylamino)-2-methylphenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide
CID 121302694
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide
CID 121312277
9-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acridine-2-carboxamide
CID 385749
(R,E)-N-(4-(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 118025506

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane?
The IUPAC name of N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane (CID 145208043) is N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane.
What is the SMILES notation for N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane?
The canonical SMILES for N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane is CC.CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)c2)cc1.Cc1ccc(Nc2ncc(C#N)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1.
What is the InChIKey of N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane?
The InChIKey is TYHFYLADDBTIQK-WRRCCNPASA-N. The full InChI is InChI=1S/C33H30N8O2.C31H28N8O3S.C2H6/c1-21-10-13-25(38-33-36-19-23(18-34)31(40-33)27-20-35-28-8-5-4-7-26(27)28)17-29(21)39-32(43)22-11-14-24(15-12-22)37-30(42)9-6-16-41(2)3;1-39(2)16-6-11-29(40)35-22-12-14-25(15-13-22)43(41,42)38-24-8-5-7-23(17-24)36-31-34-19-21(18-32)30(37-31)27-20-33-28-10-4-3-9-26(27)28;1-2/h4-15,17,19-20,35H,16H2,1-3H3,(H,37,42)(H,39,43)(H,36,38,40);3-15,17,19-20,33,38H,16H2,1-2H3,(H,35,40)(H,34,36,37);1-2H3/b9-6+;11-6+;.
What are the key properties of N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane?
N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane has a molecular weight of 1193.41 g/mol, XLogP of 11.98, 19 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-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane is sourced from PubChem (CID 145208043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).