[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(2-ethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate

C26H40N8O3 — CID 175128053

IUPAC[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(2-ethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate
SMILESCCc1nc(NC2CCN(C(=O)OC3CCN(C(=O)/C=C/CN(C)C)C3)CC2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C26H40N8O3/c1-6-21-29-24(23-25(30-21)34(17-27-23)18(2)3)28-19-9-13-32(14-10-19)26(36)37-20-11-15-33(16-20)22(35)8-7-12-31(4)5/h7-8,17-20H,6,9-16H2,1-5H3,(H,28,29,30)/b8-7+
InChIKeyLKXBSDYEXHZRSB-BQYQJAHWSA-N
MW512.66 g/mol
LogP2.70
Rot. Bonds8

About [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(2-ethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate

[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(2-ethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate (PubChem CID 175128053) has the molecular formula C26H40N8O3 and a molecular weight of 512.66 g/mol. Its IUPAC name is [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(2-ethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(2-ethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate
PubChem CID175128053
Molecular FormulaC26H40N8O3
Molecular Weight512.66 g/mol
Exact Mass512.32
IUPAC Name[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(2-ethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate
SMILESCCc1nc(NC2CCN(C(=O)OC3CCN(C(=O)/C=C/CN(C)C)C3)CC2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C26H40N8O3/c1-6-21-29-24(23-25(30-21)34(17-27-23)18(2)3)28-19-9-13-32(14-10-19)26(36)37-20-11-15-33(16-20)22(35)8-7-12-31(4)5/h7-8,17-20H,6,9-16H2,1-5H3,(H,28,29,30)/b8-7+
InChIKeyLKXBSDYEXHZRSB-BQYQJAHWSA-N
XLogP2.70
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate
CID 156513369
[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(6-methyl-3-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)amino]piperidine-1-carboxylate
CID 156513408
[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(7-propan-2-yl-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 156513421
[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate
CID 158071445
[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carboxylate
CID 156513522
4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
CID 118038716
4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 123713789
1-[3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118073659
[4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079597
tert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate
CID 156513306
(E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118525164
(E)-1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092905

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(2-ethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate?
The IUPAC name of [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(2-ethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate (CID 175128053) is [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(2-ethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(2-ethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(2-ethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate is CCc1nc(NC2CCN(C(=O)OC3CCN(C(=O)/C=C/CN(C)C)C3)CC2)c2ncn(C(C)C)c2n1.
What is the InChIKey of [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(2-ethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate?
The InChIKey is LKXBSDYEXHZRSB-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H40N8O3/c1-6-21-29-24(23-25(30-21)34(17-27-23)18(2)3)28-19-9-13-32(14-10-19)26(36)37-20-11-15-33(16-20)22(35)8-7-12-31(4)5/h7-8,17-20H,6,9-16H2,1-5H3,(H,28,29,30)/b8-7+.
What are the key properties of [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(2-ethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate?
[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(2-ethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate has a molecular weight of 512.66 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(2-ethyl-9-propan-2-ylpurin-6-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 175128053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).