(E)-4-bromobut-2-enoyl chloride;[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]azanium;(E)-N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]-4-(dimethylamino)but-2-enamide;methane;chloride

C54H72BrCl4N13O4 — CID 158233326

IUPAC(E)-4-bromobut-2-enoyl chloride;[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]azanium;(E)-N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]-4-(dimethylamino)but-2-enamide;methane;chloride
SMILESC.C.CN(C)C/C=C/C(=O)NCCCCC(=O)N1CC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.O=C(Cl)/C=C/CBr.[Cl-].[NH3+]CCCCC(=O)N1CC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C27H34ClN7O2.C21H25ClN6O.C4H4BrClO.2CH4.ClH/c1-34(2)14-7-10-24(36)29-13-6-5-11-25(37)35-15-12-19(18-35)32-27-31-17-22(28)26(33-27)21-16-30-23-9-4-3-8-20(21)23;22-17-12-25-21(26-14-8-10-28(13-14)19(29)7-3-4-9-23)27-20(17)16-11-24-18-6-2-1-5-15(16)18;5-3-1-2-4(6)7;;;/h3-4,7-10,16-17,19,30H,5-6,11-15,18H2,1-2H3,(H,29,36)(H,31,32,33);1-2,5-6,11-12,14,24H,3-4,7-10,13,23H2,(H,25,26,27);1-2H,3H2;2*1H4;1H/b10-7+;;2-1+;;;/t19-;14-;;;;/m11..../s1
InChIKeyGCLJKYHENOQJRH-DGIABEOQSA-N
MW1188.97 g/mol
LogP6.38
Rot. Bonds20

About (E)-4-bromobut-2-enoyl chloride;[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]azanium;(E)-N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]-4-(dimethylamino)but-2-enamide;methane;chloride

(E)-4-bromobut-2-enoyl chloride;[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]azanium;(E)-N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]-4-(dimethylamino)but-2-enamide;methane;chloride (PubChem CID 158233326) has the molecular formula C54H72BrCl4N13O4 and a molecular weight of 1188.97 g/mol. Its IUPAC name is (E)-4-bromobut-2-enoyl chloride;[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]azanium;(E)-N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]-4-(dimethylamino)but-2-enamide;methane;chloride.

Molecular Properties

Compound Name(E)-4-bromobut-2-enoyl chloride;[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]azanium;(E)-N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]-4-(dimethylamino)but-2-enamide;methane;chloride
PubChem CID158233326
Molecular FormulaC54H72BrCl4N13O4
Molecular Weight1188.97 g/mol
Exact Mass1185.38
IUPAC Name(E)-4-bromobut-2-enoyl chloride;[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]azanium;(E)-N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]-4-(dimethylamino)but-2-enamide;methane;chloride
SMILESC.C.CN(C)C/C=C/C(=O)NCCCCC(=O)N1CC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.O=C(Cl)/C=C/CBr.[Cl-].[NH3+]CCCCC(=O)N1CC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C27H34ClN7O2.C21H25ClN6O.C4H4BrClO.2CH4.ClH/c1-34(2)14-7-10-24(36)29-13-6-5-11-25(37)35-15-12-19(18-35)32-27-31-17-22(28)26(33-27)21-16-30-23-9-4-3-8-20(21)23;22-17-12-25-21(26-14-8-10-28(13-14)19(29)7-3-4-9-23)27-20(17)16-11-24-18-6-2-1-5-15(16)18;5-3-1-2-4(6)7;;;/h3-4,7-10,16-17,19,30H,5-6,11-15,18H2,1-2H3,(H,29,36)(H,31,32,33);1-2,5-6,11-12,14,24H,3-4,7-10,13,23H2,(H,25,26,27);1-2H,3H2;2*1H4;1H/b10-7+;;2-1+;;;/t19-;14-;;;;/m11..../s1
InChIKeyGCLJKYHENOQJRH-DGIABEOQSA-N
XLogP6.38
TPSA224.87 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001188.97
LogP ≤ 56.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-4-bromobut-2-enoyl chloride;[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]azanium;(E)-N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]-4-(dimethylamino)but-2-enamide;methane;chloride with MolForge

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Related Compounds

(E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide
CID 138658285
(E)-1-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 118417946
(E)-N-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025398
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 157287767
(E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 135255405
N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide
CID 154046663
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-fluorobenzamide
CID 160618484
(E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 135255404
(5-amino-2-pyridinyl)-[(3R)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-1-[6-[(3R)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-5-(dimethylamino)pent-3-en-2-one
CID 164961371
(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 135255451
1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid
CID 161183522
4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 118417746

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromobut-2-enoyl chloride;[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]azanium;(E)-N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]-4-(dimethylamino)but-2-enamide;methane;chloride?
The IUPAC name of (E)-4-bromobut-2-enoyl chloride;[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]azanium;(E)-N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]-4-(dimethylamino)but-2-enamide;methane;chloride (CID 158233326) is (E)-4-bromobut-2-enoyl chloride;[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]azanium;(E)-N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]-4-(dimethylamino)but-2-enamide;methane;chloride.
What is the SMILES notation for (E)-4-bromobut-2-enoyl chloride;[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]azanium;(E)-N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]-4-(dimethylamino)but-2-enamide;methane;chloride?
The canonical SMILES for (E)-4-bromobut-2-enoyl chloride;[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]azanium;(E)-N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]-4-(dimethylamino)but-2-enamide;methane;chloride is C.C.CN(C)C/C=C/C(=O)NCCCCC(=O)N1CC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.O=C(Cl)/C=C/CBr.[Cl-].[NH3+]CCCCC(=O)N1CC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of (E)-4-bromobut-2-enoyl chloride;[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]azanium;(E)-N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]-4-(dimethylamino)but-2-enamide;methane;chloride?
The InChIKey is GCLJKYHENOQJRH-DGIABEOQSA-N. The full InChI is InChI=1S/C27H34ClN7O2.C21H25ClN6O.C4H4BrClO.2CH4.ClH/c1-34(2)14-7-10-24(36)29-13-6-5-11-25(37)35-15-12-19(18-35)32-27-31-17-22(28)26(33-27)21-16-30-23-9-4-3-8-20(21)23;22-17-12-25-21(26-14-8-10-28(13-14)19(29)7-3-4-9-23)27-20(17)16-11-24-18-6-2-1-5-15(16)18;5-3-1-2-4(6)7;;;/h3-4,7-10,16-17,19,30H,5-6,11-15,18H2,1-2H3,(H,29,36)(H,31,32,33);1-2,5-6,11-12,14,24H,3-4,7-10,13,23H2,(H,25,26,27);1-2H,3H2;2*1H4;1H/b10-7+;;2-1+;;;/t19-;14-;;;;/m11..../s1.
What are the key properties of (E)-4-bromobut-2-enoyl chloride;[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]azanium;(E)-N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]-4-(dimethylamino)but-2-enamide;methane;chloride?
(E)-4-bromobut-2-enoyl chloride;[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]azanium;(E)-N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]-4-(dimethylamino)but-2-enamide;methane;chloride has a molecular weight of 1188.97 g/mol, XLogP of 6.38, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromobut-2-enoyl chloride;[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]azanium;(E)-N-[5-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-5-oxopentyl]-4-(dimethylamino)but-2-enamide;methane;chloride is sourced from PubChem (CID 158233326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).