1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone

C16H18N6OS — CID 31123489

IUPAC1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone
SMILESCn1ncc2c(N3CCN(C(=O)Cc4ccsc4)CC3)ncnc21
InChIInChI=1S/C16H18N6OS/c1-20-15-13(9-19-20)16(18-11-17-15)22-5-3-21(4-6-22)14(23)8-12-2-7-24-10-12/h2,7,9-11H,3-6,8H2,1H3
InChIKeyYCXQOZNZIAHINI-UHFFFAOYSA-N
MW342.43 g/mol
LogP1.32
Rot. Bonds3

About 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone

1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 31123489) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone
PubChem CID31123489
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone
SMILESCn1ncc2c(N3CCN(C(=O)Cc4ccsc4)CC3)ncnc21
InChIInChI=1S/C16H18N6OS/c1-20-15-13(9-19-20)16(18-11-17-15)22-5-3-21(4-6-22)14(23)8-12-2-7-24-10-12/h2,7,9-11H,3-6,8H2,1H3
InChIKeyYCXQOZNZIAHINI-UHFFFAOYSA-N
XLogP1.32
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 16589637
2-(3-methoxyphenyl)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 16589661
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-piperidin-1-ylethanone
CID 32712917
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 16617347
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 31123660
4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119840099
(2R)-2-amino-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 119840120
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 16617436
(1-aminocyclopentyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 119840114
1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one
CID 16589727
(5-methylpyrazin-2-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 29327180
(2-methylfuran-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 31123711

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone (CID 31123489) is 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone is Cn1ncc2c(N3CCN(C(=O)Cc4ccsc4)CC3)ncnc21.
What is the InChIKey of 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is YCXQOZNZIAHINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-20-15-13(9-19-20)16(18-11-17-15)22-5-3-21(4-6-22)14(23)8-12-2-7-24-10-12/h2,7,9-11H,3-6,8H2,1H3.
What are the key properties of 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone?
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 342.43 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 31123489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).