(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

C57H58Br3ClN14O4 — CID 164961371

IUPAC(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
SMILESCN(C)C/C=C/C(=O)Cc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1.Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1.O=C(Cl)/C=C/CBr
InChIInChI=1S/C30H32BrN7O2.C23H22BrN7O.C4H4BrClO/c1-37(2)13-6-8-22(39)15-20-11-12-27(32-16-20)29(40)38-14-5-7-21(19-38)35-30-34-18-25(31)28(36-30)24-17-33-26-10-4-3-9-23(24)26;24-18-12-28-23(30-21(18)17-11-27-19-6-2-1-5-16(17)19)29-15-4-3-9-31(13-15)22(32)20-8-7-14(25)10-26-20;5-3-1-2-4(6)7/h3-4,6,8-12,16-18,21,33H,5,7,13-15,19H2,1-2H3,(H,34,35,36);1-2,5-8,10-12,15,27H,3-4,9,13,25H2,(H,28,29,30);1-2H,3H2/b8-6+;;2-1+/t21-;15-;/m11./s1
InChIKeyBWTKOFXAPNANNF-FVEWVBHBSA-N
MW1278.35 g/mol
LogP10.51
Rot. Bonds15

About (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

(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 (PubChem CID 164961371) has the molecular formula C57H58Br3ClN14O4 and a molecular weight of 1278.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164961371
Molecular FormulaC57H58Br3ClN14O4
Molecular Weight1278.35 g/mol
Exact Mass1274.20
IUPAC Name(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
SMILESCN(C)C/C=C/C(=O)Cc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1.Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1.O=C(Cl)/C=C/CBr
InChIInChI=1S/C30H32BrN7O2.C23H22BrN7O.C4H4BrClO/c1-37(2)13-6-8-22(39)15-20-11-12-27(32-16-20)29(40)38-14-5-7-21(19-38)35-30-34-18-25(31)28(36-30)24-17-33-26-10-4-3-9-23(24)26;24-18-12-28-23(30-21(18)17-11-27-19-6-2-1-5-16(17)19)29-15-4-3-9-31(13-15)22(32)20-8-7-14(25)10-26-20;5-3-1-2-4(6)7/h3-4,6,8-12,16-18,21,33H,5,7,13-15,19H2,1-2H3,(H,34,35,36);1-2,5-8,10-12,15,27H,3-4,9,13,25H2,(H,28,29,30);1-2H,3H2/b8-6+;;2-1+/t21-;15-;/m11./s1
InChIKeyBWTKOFXAPNANNF-FVEWVBHBSA-N
XLogP10.51
TPSA237.00 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.35
LogP ≤ 510.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(E)-N-[6-[(3R)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 167153923
(5-amino-2-pyridinyl)-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 134543406
(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
5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide
CID 160970047
(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
(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
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)-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]-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)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118026099
(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-[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C/C=C/C(=O)Cc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1.Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1.O=C(Cl)/C=C/CBr.
What is the InChIKey of (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?
The InChIKey is BWTKOFXAPNANNF-FVEWVBHBSA-N. The full InChI is InChI=1S/C30H32BrN7O2.C23H22BrN7O.C4H4BrClO/c1-37(2)13-6-8-22(39)15-20-11-12-27(32-16-20)29(40)38-14-5-7-21(19-38)35-30-34-18-25(31)28(36-30)24-17-33-26-10-4-3-9-23(24)26;24-18-12-28-23(30-21(18)17-11-27-19-6-2-1-5-16(17)19)29-15-4-3-9-31(13-15)22(32)20-8-7-14(25)10-26-20;5-3-1-2-4(6)7/h3-4,6,8-12,16-18,21,33H,5,7,13-15,19H2,1-2H3,(H,34,35,36);1-2,5-8,10-12,15,27H,3-4,9,13,25H2,(H,28,29,30);1-2H,3H2/b8-6+;;2-1+/t21-;15-;/m11./s1.
What are the key properties of (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?
(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 has a molecular weight of 1278.35 g/mol, XLogP of 10.51, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164961371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).