4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine

C23H26F3N7OS — CID 164585163

IUPAC4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine
SMILESCOCC1CCN(c2nc(-c3nccn3C)nc3sc(-c4ccn(C(C)C)n4)c(C(F)(F)F)c23)C1
InChIInChI=1S/C23H26F3N7OS/c1-13(2)33-9-6-15(30-33)18-17(23(24,25)26)16-20(32-8-5-14(11-32)12-34-4)28-19(29-22(16)35-18)21-27-7-10-31(21)3/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3
InChIKeyDGQHBKVRJQPBRD-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.03
Rot. Bonds6

About 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine

4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine (PubChem CID 164585163) has the molecular formula C23H26F3N7OS and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine
PubChem CID164585163
Molecular FormulaC23H26F3N7OS
Molecular Weight505.57 g/mol
Exact Mass505.19
IUPAC Name4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine
SMILESCOCC1CCN(c2nc(-c3nccn3C)nc3sc(-c4ccn(C(C)C)n4)c(C(F)(F)F)c23)C1
InChIInChI=1S/C23H26F3N7OS/c1-13(2)33-9-6-15(30-33)18-17(23(24,25)26)16-20(32-8-5-14(11-32)12-34-4)28-19(29-22(16)35-18)21-27-7-10-31(21)3/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3
InChIKeyDGQHBKVRJQPBRD-UHFFFAOYSA-N
XLogP5.03
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-(1-Methylpyrazol-4-yl)-3-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]imidazo[1,2-a]pyridine
CID 164620635
6-(1-Methylpyrazol-4-yl)-3-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]imidazo[1,2-a]pyridine
CID 164628749
5,6-Dimethyl-4-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 53588801
7-(1,5-Dimethyl-1H-pyrazol-4-YL)-2-(1-ethyl-1H-pyrazol-5-YL)-9-(trifluoromethyl)pyrido[3',2':4,5]thieno[2,3-E][1,2,4]triazolo[1,5-C]pyrimidine
CID 19617045
7-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[(5-phenyl-2H-tetrazol-2-yl)methyl]-9-(trifluoromethyl)pyrido[3',2':4,5]thieno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 19617252
6-propyl-2-(3-pyrrol-1-ylpropoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 58334441
5-[[2-(2,3-Difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]-1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole
CID 59130707
5-[[2-(2-Fluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]-1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole
CID 59130806
5-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile
CID 66820854
2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile
CID 66820969
5-[3-[2-Fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile
CID 77172253
2-[3-[2-Fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile
CID 77172276

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine (CID 164585163) is 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine is COCC1CCN(c2nc(-c3nccn3C)nc3sc(-c4ccn(C(C)C)n4)c(C(F)(F)F)c23)C1.
What is the InChIKey of 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine?
The InChIKey is DGQHBKVRJQPBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7OS/c1-13(2)33-9-6-15(30-33)18-17(23(24,25)26)16-20(32-8-5-14(11-32)12-34-4)28-19(29-22(16)35-18)21-27-7-10-31(21)3/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3.
What are the key properties of 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine?
4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine has a molecular weight of 505.57 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 164585163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).