[(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

C26H39N7O3 — CID 156513421

IUPAC[(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
SMILESCC(C)C1C=Nc2c(ncnc2NC2CCN(C(=O)O[C@H]3CCN(C(=O)/C=C/CN(C)C)C3)CC2)C1
InChIInChI=1S/C26H39N7O3/c1-18(2)19-14-22-24(27-15-19)25(29-17-28-22)30-20-7-11-32(12-8-20)26(35)36-21-9-13-33(16-21)23(34)6-5-10-31(3)4/h5-6,15,17-21H,7-14,16H2,1-4H3,(H,28,29,30)/b6-5+/t19?,21-/m0/s1
InChIKeyZWWIJMCQOAVDBE-KANBAPBLSA-N
MW497.64 g/mol
LogP2.74
Rot. Bonds7

About [(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

[(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 (PubChem CID 156513421) 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-[(7-propan-2-yl-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(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
PubChem CID156513421
Molecular FormulaC26H39N7O3
Molecular Weight497.64 g/mol
Exact Mass497.31
IUPAC Name[(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
SMILESCC(C)C1C=Nc2c(ncnc2NC2CCN(C(=O)O[C@H]3CCN(C(=O)/C=C/CN(C)C)C3)CC2)C1
InChIInChI=1S/C26H39N7O3/c1-18(2)19-14-22-24(27-15-19)25(29-17-28-22)30-20-7-11-32(12-8-20)26(35)36-21-9-13-33(16-21)23(34)6-5-10-31(3)4/h5-6,15,17-21H,7-14,16H2,1-4H3,(H,28,29,30)/b6-5+/t19?,21-/m0/s1
InChIKeyZWWIJMCQOAVDBE-KANBAPBLSA-N
XLogP2.74
TPSA103.26 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 ≤ 52.74
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-[(7-propan-2-yl-7,8-dihydropyrido[3,2-d]pyrimidin-4-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-[(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-[[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
(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
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)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118525164
3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile
CID 118115661
4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
CID 118038716
(E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 139479032
methyl 4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)piperidine-1-carboxylate
CID 71857671
(E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 129306627

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)C1C=Nc2c(ncnc2NC2CCN(C(=O)O[C@H]3CCN(C(=O)/C=C/CN(C)C)C3)CC2)C1.
What is the InChIKey of [(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?
The InChIKey is ZWWIJMCQOAVDBE-KANBAPBLSA-N. The full InChI is InChI=1S/C26H39N7O3/c1-18(2)19-14-22-24(27-15-19)25(29-17-28-22)30-20-7-11-32(12-8-20)26(35)36-21-9-13-33(16-21)23(34)6-5-10-31(3)4/h5-6,15,17-21H,7-14,16H2,1-4H3,(H,28,29,30)/b6-5+/t19?,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 497.64 g/mol, XLogP of 2.74, 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-[(7-propan-2-yl-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 156513421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).