2-[2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid

C20H23N5O2S — CID 68858527

IUPAC2-[2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(-c3ccnc(NCCCN4CCNCC4)n3)cc12
InChIInChI=1S/C20H23N5O2S/c26-19(27)14-3-1-4-17-15(14)13-18(28-17)16-5-7-23-20(24-16)22-6-2-10-25-11-8-21-9-12-25/h1,3-5,7,13,21H,2,6,8-12H2,(H,26,27)(H,22,23,24)
InChIKeyZADVDZVJQCWHES-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.76
Rot. Bonds7

About 2-[2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid

2-[2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (PubChem CID 68858527) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
PubChem CID68858527
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-[2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(-c3ccnc(NCCCN4CCNCC4)n3)cc12
InChIInChI=1S/C20H23N5O2S/c26-19(27)14-3-1-4-17-15(14)13-18(28-17)16-5-7-23-20(24-16)22-6-2-10-25-11-8-21-9-12-25/h1,3-5,7,13,21H,2,6,8-12H2,(H,26,27)(H,22,23,24)
InChIKeyZADVDZVJQCWHES-UHFFFAOYSA-N
XLogP2.76
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-[2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (CID 68858527) is 2-[2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-[2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is O=C(O)c1cccc2sc(-c3ccnc(NCCCN4CCNCC4)n3)cc12.
What is the InChIKey of 2-[2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is ZADVDZVJQCWHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c26-19(27)14-3-1-4-17-15(14)13-18(28-17)16-5-7-23-20(24-16)22-6-2-10-25-11-8-21-9-12-25/h1,3-5,7,13,21H,2,6,8-12H2,(H,26,27)(H,22,23,24).
What are the key properties of 2-[2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
2-[2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 68858527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).