1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

C21H21N5OS — CID 16507556

IUPAC1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCCn1c(C)cc(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1C
InChIInChI=1S/C21H21N5OS/c1-4-25-14(2)10-17(15(25)3)19(27)12-28-21-18-11-24-26(20(18)22-13-23-21)16-8-6-5-7-9-16/h5-11,13H,4,12H2,1-3H3
InChIKeyLZUPRMIDABUDDT-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.23
Rot. Bonds6

About 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 16507556) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID16507556
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCCn1c(C)cc(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1C
InChIInChI=1S/C21H21N5OS/c1-4-25-14(2)10-17(15(25)3)19(27)12-28-21-18-11-24-26(20(18)22-13-23-21)16-8-6-5-7-9-16/h5-11,13H,4,12H2,1-3H3
InChIKeyLZUPRMIDABUDDT-UHFFFAOYSA-N
XLogP4.23
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-chlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 3260834
1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1154690
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 7889173
N,N-diethyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 862680
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone
CID 2550913
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 24623038
propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 645916
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 24602131
1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1423093
N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2048715
N-[(1R)-1-phenylethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653457
N-ethyl-N-(2-methylprop-2-enyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16507640

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (CID 16507556) is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is CCn1c(C)cc(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1C.
What is the InChIKey of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is LZUPRMIDABUDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-4-25-14(2)10-17(15(25)3)19(27)12-28-21-18-11-24-26(20(18)22-13-23-21)16-8-6-5-7-9-16/h5-11,13H,4,12H2,1-3H3.
What are the key properties of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 391.50 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 16507556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).