N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-[methyl-[3-[[2-methyl-2-[2-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]carbamoylamino]propyl]amino]but-2-enoyl]amino]benzamide

C52H65ClN12O6S — CID 144611454

IUPACN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-[methyl-[3-[[2-methyl-2-[2-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]carbamoylamino]propyl]amino]but-2-enoyl]amino]benzamide
SMILESCN(C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1)CCCNC(=O)NCC(C)(C)OCC(C)(C)NC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C52H65ClN12O6S/c1-51(2,64-44(67)18-9-8-17-42-46-41(30-72-42)61-50(70)63-46)32-71-52(3,4)31-57-49(69)54-24-12-26-65(5)25-11-19-43(66)58-34-22-20-33(21-23-34)47(68)59-35-13-10-14-36(27-35)60-48-56-29-39(53)45(62-48)38-28-55-40-16-7-6-15-37(38)40/h6-7,10-11,13-16,19-23,27-29,41-42,46,55H,8-9,12,17-18,24-26,30-32H2,1-5H3,(H,58,66)(H,59,68)(H,64,67)(H2,54,57,69)(H,56,60,62)(H2,61,63,70)/b19-11+
InChIKeyCWILEWXJWYRDCM-YBFXNURJSA-N
MW1021.69 g/mol
LogP7.81
Rot. Bonds24

About N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-[methyl-[3-[[2-methyl-2-[2-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]carbamoylamino]propyl]amino]but-2-enoyl]amino]benzamide

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-[methyl-[3-[[2-methyl-2-[2-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]carbamoylamino]propyl]amino]but-2-enoyl]amino]benzamide (PubChem CID 144611454) has the molecular formula C52H65ClN12O6S and a molecular weight of 1021.69 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-[methyl-[3-[[2-methyl-2-[2-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]carbamoylamino]propyl]amino]but-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-[methyl-[3-[[2-methyl-2-[2-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]carbamoylamino]propyl]amino]but-2-enoyl]amino]benzamide
PubChem CID144611454
Molecular FormulaC52H65ClN12O6S
Molecular Weight1021.69 g/mol
Exact Mass1020.46
IUPAC NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-[methyl-[3-[[2-methyl-2-[2-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]carbamoylamino]propyl]amino]but-2-enoyl]amino]benzamide
SMILESCN(C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1)CCCNC(=O)NCC(C)(C)OCC(C)(C)NC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C52H65ClN12O6S/c1-51(2,64-44(67)18-9-8-17-42-46-41(30-72-42)61-50(70)63-46)32-71-52(3,4)31-57-49(69)54-24-12-26-65(5)25-11-19-43(66)58-34-22-20-33(21-23-34)47(68)59-35-13-10-14-36(27-35)60-48-56-29-39(53)45(62-48)38-28-55-40-16-7-6-15-37(38)40/h6-7,10-11,13-16,19-23,27-29,41-42,46,55H,8-9,12,17-18,24-26,30-32H2,1-5H3,(H,58,66)(H,59,68)(H,64,67)(H2,54,57,69)(H,56,60,62)(H2,61,63,70)/b19-11+
InChIKeyCWILEWXJWYRDCM-YBFXNURJSA-N
XLogP7.81
TPSA235.63 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001021.69
LogP ≤ 57.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-[methyl-[3-[[2-methyl-2-[2-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]carbamoylamino]propyl]amino]but-2-enoyl]amino]benzamide with MolForge

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Related Compounds

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane
CID 163403839
N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid
CID 143919247
N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[(6-aminopyrimidin-4-yl)amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide
CID 163528951
N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide
CID 123303314
N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 154953380
N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[4-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide
CID 91198063
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-[methoxy(methyl)amino]but-2-enoyl]amino]benzamide
CID 122536757
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 122537877
4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 123212519
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[4-[[3-[2-[3-[[4-[[4-(dimethylamino)-1-hydroxybut-2-enyl]amino]benzoyl]amino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]methyl]benzamide
CID 123414535
N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 118034087
(E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 170699203

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-[methyl-[3-[[2-methyl-2-[2-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]carbamoylamino]propyl]amino]but-2-enoyl]amino]benzamide?
The IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-[methyl-[3-[[2-methyl-2-[2-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]carbamoylamino]propyl]amino]but-2-enoyl]amino]benzamide (CID 144611454) is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-[methyl-[3-[[2-methyl-2-[2-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]carbamoylamino]propyl]amino]but-2-enoyl]amino]benzamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-[methyl-[3-[[2-methyl-2-[2-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]carbamoylamino]propyl]amino]but-2-enoyl]amino]benzamide?
The canonical SMILES for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-[methyl-[3-[[2-methyl-2-[2-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]carbamoylamino]propyl]amino]but-2-enoyl]amino]benzamide is CN(C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1)CCCNC(=O)NCC(C)(C)OCC(C)(C)NC(=O)CCCCC1SCC2NC(=O)NC21.
What is the InChIKey of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-[methyl-[3-[[2-methyl-2-[2-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]carbamoylamino]propyl]amino]but-2-enoyl]amino]benzamide?
The InChIKey is CWILEWXJWYRDCM-YBFXNURJSA-N. The full InChI is InChI=1S/C52H65ClN12O6S/c1-51(2,64-44(67)18-9-8-17-42-46-41(30-72-42)61-50(70)63-46)32-71-52(3,4)31-57-49(69)54-24-12-26-65(5)25-11-19-43(66)58-34-22-20-33(21-23-34)47(68)59-35-13-10-14-36(27-35)60-48-56-29-39(53)45(62-48)38-28-55-40-16-7-6-15-37(38)40/h6-7,10-11,13-16,19-23,27-29,41-42,46,55H,8-9,12,17-18,24-26,30-32H2,1-5H3,(H,58,66)(H,59,68)(H,64,67)(H2,54,57,69)(H,56,60,62)(H2,61,63,70)/b19-11+.
What are the key properties of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-[methyl-[3-[[2-methyl-2-[2-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]carbamoylamino]propyl]amino]but-2-enoyl]amino]benzamide?
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-[methyl-[3-[[2-methyl-2-[2-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]carbamoylamino]propyl]amino]but-2-enoyl]amino]benzamide has a molecular weight of 1021.69 g/mol, XLogP of 7.81, 24 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-[methyl-[3-[[2-methyl-2-[2-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]carbamoylamino]propyl]amino]but-2-enoyl]amino]benzamide is sourced from PubChem (CID 144611454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).