(E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide

C60H64Cl2N12O4 — CID 156564349

IUPAC(E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(OC2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccc(CN(C)C/C=C/C(=O)Nc6ccc(O[C@@H]7CCC[C@@H](Nc8ncc(Cl)c(-c9c[nH]c%10ccccc9%10)n8)C7)cc6)cc45)n3)C2)cc1
InChIInChI=1S/C60H64Cl2N12O4/c1-73(2)28-8-16-55(75)67-39-19-23-43(24-20-39)77-46-13-7-11-42(32-46)70-60-66-36-52(62)58(72-60)50-34-64-54-27-18-38(30-48(50)54)37-74(3)29-9-17-56(76)68-40-21-25-44(26-22-40)78-45-12-6-10-41(31-45)69-59-65-35-51(61)57(71-59)49-33-63-53-15-5-4-14-47(49)53/h4-5,8-9,14-27,30,33-36,41-42,45-46,63-64H,6-7,10-13,28-29,31-32,37H2,1-3H3,(H,67,75)(H,68,76)(H,65,69,71)(H,66,70,72)/b16-8+,17-9+/t41-,42?,45-,46?/m1/s1
InChIKeyPFQWCHXZPBUZCC-JDMRNUFQSA-N
MW1088.16 g/mol
LogP12.16
Rot. Bonds20

About (E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 156564349) has the molecular formula C60H64Cl2N12O4 and a molecular weight of 1088.16 g/mol. Its IUPAC name is (E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide
PubChem CID156564349
Molecular FormulaC60H64Cl2N12O4
Molecular Weight1088.16 g/mol
Exact Mass1086.46
IUPAC Name(E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(OC2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccc(CN(C)C/C=C/C(=O)Nc6ccc(O[C@@H]7CCC[C@@H](Nc8ncc(Cl)c(-c9c[nH]c%10ccccc9%10)n8)C7)cc6)cc45)n3)C2)cc1
InChIInChI=1S/C60H64Cl2N12O4/c1-73(2)28-8-16-55(75)67-39-19-23-43(24-20-39)77-46-13-7-11-42(32-46)70-60-66-36-52(62)58(72-60)50-34-64-54-27-18-38(30-48(50)54)37-74(3)29-9-17-56(76)68-40-21-25-44(26-22-40)78-45-12-6-10-41(31-45)69-59-65-35-51(61)57(71-59)49-33-63-53-15-5-4-14-47(49)53/h4-5,8-9,14-27,30,33-36,41-42,45-46,63-64H,6-7,10-13,28-29,31-32,37H2,1-3H3,(H,67,75)(H,68,76)(H,65,69,71)(H,66,70,72)/b16-8+,17-9+/t41-,42?,45-,46?/m1/s1
InChIKeyPFQWCHXZPBUZCC-JDMRNUFQSA-N
XLogP12.16
TPSA190.34 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001088.16
LogP ≤ 512.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide (CID 156564349) is (E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(OC2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccc(CN(C)C/C=C/C(=O)Nc6ccc(O[C@@H]7CCC[C@@H](Nc8ncc(Cl)c(-c9c[nH]c%10ccccc9%10)n8)C7)cc6)cc45)n3)C2)cc1.
What is the InChIKey of (E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is PFQWCHXZPBUZCC-JDMRNUFQSA-N. The full InChI is InChI=1S/C60H64Cl2N12O4/c1-73(2)28-8-16-55(75)67-39-19-23-43(24-20-39)77-46-13-7-11-42(32-46)70-60-66-36-52(62)58(72-60)50-34-64-54-27-18-38(30-48(50)54)37-74(3)29-9-17-56(76)68-40-21-25-44(26-22-40)78-45-12-6-10-41(31-45)69-59-65-35-51(61)57(71-59)49-33-63-53-15-5-4-14-47(49)53/h4-5,8-9,14-27,30,33-36,41-42,45-46,63-64H,6-7,10-13,28-29,31-32,37H2,1-3H3,(H,67,75)(H,68,76)(H,65,69,71)(H,66,70,72)/b16-8+,17-9+/t41-,42?,45-,46?/m1/s1.
What are the key properties of (E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 1088.16 g/mol, XLogP of 12.16, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 156564349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).