2-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide

C17H20N8O2S — CID 16618413

IUPAC2-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide
SMILESCn1ncc2c(N3CCN(CC(=O)Nc4sccc4C(N)=O)CC3)ncnc21
InChIInChI=1S/C17H20N8O2S/c1-23-15-12(8-21-23)16(20-10-19-15)25-5-3-24(4-6-25)9-13(26)22-17-11(14(18)27)2-7-28-17/h2,7-8,10H,3-6,9H2,1H3,(H2,18,27)(H,22,26)
InChIKeyHGMQTDGACMQMGI-UHFFFAOYSA-N
MW400.47 g/mol
LogP0.28
Rot. Bonds5

About 2-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide

2-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide (PubChem CID 16618413) has the molecular formula C17H20N8O2S and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide
PubChem CID16618413
Molecular FormulaC17H20N8O2S
Molecular Weight400.47 g/mol
Exact Mass400.14
IUPAC Name2-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide
SMILESCn1ncc2c(N3CCN(CC(=O)Nc4sccc4C(N)=O)CC3)ncnc21
InChIInChI=1S/C17H20N8O2S/c1-23-15-12(8-21-23)16(20-10-19-15)25-5-3-24(4-6-25)9-13(26)22-17-11(14(18)27)2-7-28-17/h2,7-8,10H,3-6,9H2,1H3,(H2,18,27)(H,22,26)
InChIKeyHGMQTDGACMQMGI-UHFFFAOYSA-N
XLogP0.28
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide (CID 16618413) is 2-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide is Cn1ncc2c(N3CCN(CC(=O)Nc4sccc4C(N)=O)CC3)ncnc21.
What is the InChIKey of 2-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide?
The InChIKey is HGMQTDGACMQMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O2S/c1-23-15-12(8-21-23)16(20-10-19-15)25-5-3-24(4-6-25)9-13(26)22-17-11(14(18)27)2-7-28-17/h2,7-8,10H,3-6,9H2,1H3,(H2,18,27)(H,22,26).
What are the key properties of 2-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide?
2-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide has a molecular weight of 400.47 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 16618413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).