1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

C19H21N5O2S — CID 87019299

IUPAC1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCOc1ccc(C2CCCN2C(=O)CSc2ncnc3c2cnn3C)cc1
InChIInChI=1S/C19H21N5O2S/c1-23-18-15(10-22-23)19(21-12-20-18)27-11-17(25)24-9-3-4-16(24)13-5-7-14(26-2)8-6-13/h5-8,10,12,16H,3-4,9,11H2,1-2H3
InChIKeyLUDIXKIJFBYBIN-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.83
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 87019299) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID87019299
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCOc1ccc(C2CCCN2C(=O)CSc2ncnc3c2cnn3C)cc1
InChIInChI=1S/C19H21N5O2S/c1-23-18-15(10-22-23)19(21-12-20-18)27-11-17(25)24-9-3-4-16(24)13-5-7-14(26-2)8-6-13/h5-8,10,12,16H,3-4,9,11H2,1-2H3
InChIKeyLUDIXKIJFBYBIN-UHFFFAOYSA-N
XLogP2.83
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 17445296
methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 42103957
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 51075790
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589837
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
CID 42919745
cyclobutyl-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42919736
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 56825079
2-(4-methoxyphenyl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569574
2-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]acetic acid
CID 61327670
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 94045090
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 78898373

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (CID 87019299) is 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is COc1ccc(C2CCCN2C(=O)CSc2ncnc3c2cnn3C)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is LUDIXKIJFBYBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-23-18-15(10-22-23)19(21-12-20-18)27-11-17(25)24-9-3-4-16(24)13-5-7-14(26-2)8-6-13/h5-8,10,12,16H,3-4,9,11H2,1-2H3.
What are the key properties of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 383.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 87019299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).