[(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

C26H39N7O3 — CID 156513408

IUPAC[(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
SMILESCc1cn2c(C(C)C)cnc2c(NC2CCN(C(=O)O[C@H]3CCN(C(=O)/C=C/CN(C)C)C3)CC2)n1
InChIInChI=1S/C26H39N7O3/c1-18(2)22-15-27-25-24(28-19(3)16-33(22)25)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)23(34)7-6-11-30(4)5/h6-7,15-16,18,20-21H,8-14,17H2,1-5H3,(H,28,29)/b7-6+/t21-/m0/s1
InChIKeyMVHUKPIUNMFMMD-BXKJMJEDSA-N
MW497.64 g/mol
LogP2.89
Rot. Bonds7

About [(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

[(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 (PubChem CID 156513408) has the molecular formula C26H39N7O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID156513408
Molecular FormulaC26H39N7O3
Molecular Weight497.64 g/mol
Exact Mass497.31
IUPAC Name[(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
SMILESCc1cn2c(C(C)C)cnc2c(NC2CCN(C(=O)O[C@H]3CCN(C(=O)/C=C/CN(C)C)C3)CC2)n1
InChIInChI=1S/C26H39N7O3/c1-18(2)22-15-27-25-24(28-19(3)16-33(22)25)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)23(34)7-6-11-30(4)5/h6-7,15-16,18,20-21H,8-14,17H2,1-5H3,(H,28,29)/b7-6+/t21-/m0/s1
InChIKeyMVHUKPIUNMFMMD-BXKJMJEDSA-N
XLogP2.89
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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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
[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
[(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
[(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
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
(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
(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
piperidin-4-yl 4-[(2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]piperidine-1-carboxylate
CID 163568736
(E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane
CID 169136098
(E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 129306627
(1-but-2-ynoylpyrrolidin-3-yl) 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 171798628

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cn2c(C(C)C)cnc2c(NC2CCN(C(=O)O[C@H]3CCN(C(=O)/C=C/CN(C)C)C3)CC2)n1.
What is the InChIKey of [(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?
The InChIKey is MVHUKPIUNMFMMD-BXKJMJEDSA-N. The full InChI is InChI=1S/C26H39N7O3/c1-18(2)22-15-27-25-24(28-19(3)16-33(22)25)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)23(34)7-6-11-30(4)5/h6-7,15-16,18,20-21H,8-14,17H2,1-5H3,(H,28,29)/b7-6+/t21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 497.64 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 156513408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).