3-[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanal

C20H22N6O2S — CID 171433984

IUPAC3-[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanal
SMILESCc1c(-c2ccn(C(C)C)n2)sc2nc(-c3nccn3C)nc(OCCC=O)c12
InChIInChI=1S/C20H22N6O2S/c1-12(2)26-8-6-14(24-26)16-13(3)15-19(28-11-5-10-27)22-17(23-20(15)29-16)18-21-7-9-25(18)4/h6-10,12H,5,11H2,1-4H3
InChIKeyYXRFHOHJHUDRFE-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.81
Rot. Bonds7

About 3-[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanal

3-[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanal (PubChem CID 171433984) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanal.

Molecular Properties

Compound Name3-[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanal
PubChem CID171433984
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name3-[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanal
SMILESCc1c(-c2ccn(C(C)C)n2)sc2nc(-c3nccn3C)nc(OCCC=O)c12
InChIInChI=1S/C20H22N6O2S/c1-12(2)26-8-6-14(24-26)16-13(3)15-19(28-11-5-10-27)22-17(23-20(15)29-16)18-21-7-9-25(18)4/h6-10,12H,5,11H2,1-4H3
InChIKeyYXRFHOHJHUDRFE-UHFFFAOYSA-N
XLogP3.81
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine
CID 164585093
3-[[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclobutane-1-carbaldehyde
CID 167390146
N-(3-methoxycyclobutyl)-5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine
CID 163747575
5-methyl-2-(1-methylimidazol-2-yl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine
CID 164585173
cis-(1S,3R)-3-[[5-methyl-6-(1-propan-2-ylpyrazol-3-yl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentane-1-carbaldehyde
CID 168849848
ethane;[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;propane
CID 164585269
ethane;2-(1-methylimidazol-2-yl)-5-phenyl-6-(1-propan-2-ylpyrazol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 164601300
ethane;5-methyl-6-(1-propan-2-ylpyrazol-3-yl)-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 164585227
tert-butyl piperidine-1-carboxylate;2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine
CID 164601280
1-[2,4-dimethyl-5-(1-propan-2-ylpyrazol-3-yl)thiophen-3-yl]-2-hydroxyethanone
CID 170126687
2-[[2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
CID 137429490
N-(1H-imidazol-2-yl)-5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 169237556

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanal?
The IUPAC name of 3-[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanal (CID 171433984) is 3-[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanal.
What is the SMILES notation for 3-[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanal?
The canonical SMILES for 3-[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanal is Cc1c(-c2ccn(C(C)C)n2)sc2nc(-c3nccn3C)nc(OCCC=O)c12.
What is the InChIKey of 3-[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanal?
The InChIKey is YXRFHOHJHUDRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-12(2)26-8-6-14(24-26)16-13(3)15-19(28-11-5-10-27)22-17(23-20(15)29-16)18-21-7-9-25(18)4/h6-10,12H,5,11H2,1-4H3.
What are the key properties of 3-[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanal?
3-[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanal has a molecular weight of 410.50 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanal is sourced from PubChem (CID 171433984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).