1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone

C25H31N7OS — CID 134393360

IUPAC1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCCC(C)n1ncc2nc(N3CCN(C(C)=O)CC3)nc(NC(C)c3ccc4sccc4c3)c21
InChIInChI=1S/C25H31N7OS/c1-5-16(2)32-23-21(15-26-32)28-25(31-11-9-30(10-12-31)18(4)33)29-24(23)27-17(3)19-6-7-22-20(14-19)8-13-34-22/h6-8,13-17H,5,9-12H2,1-4H3,(H,27,28,29)
InChIKeyRTHPEKXBTJLHHE-UHFFFAOYSA-N
MW477.64 g/mol
LogP4.85
Rot. Bonds6

About 1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone

1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone (PubChem CID 134393360) has the molecular formula C25H31N7OS and a molecular weight of 477.64 g/mol. Its IUPAC name is 1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
PubChem CID134393360
Molecular FormulaC25H31N7OS
Molecular Weight477.64 g/mol
Exact Mass477.23
IUPAC Name1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCCC(C)n1ncc2nc(N3CCN(C(C)=O)CC3)nc(NC(C)c3ccc4sccc4c3)c21
InChIInChI=1S/C25H31N7OS/c1-5-16(2)32-23-21(15-26-32)28-25(31-11-9-30(10-12-31)18(4)33)29-24(23)27-17(3)19-6-7-22-20(14-19)8-13-34-22/h6-8,13-17H,5,9-12H2,1-4H3,(H,27,28,29)
InChIKeyRTHPEKXBTJLHHE-UHFFFAOYSA-N
XLogP4.85
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone (CID 134393360) is 1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone is CCC(C)n1ncc2nc(N3CCN(C(C)=O)CC3)nc(NC(C)c3ccc4sccc4c3)c21.
What is the InChIKey of 1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is RTHPEKXBTJLHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7OS/c1-5-16(2)32-23-21(15-26-32)28-25(31-11-9-30(10-12-31)18(4)33)29-24(23)27-17(3)19-6-7-22-20(14-19)8-13-34-22/h6-8,13-17H,5,9-12H2,1-4H3,(H,27,28,29).
What are the key properties of 1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 477.64 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134393360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).