3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

C16H17N7O3S2 — CID 171587306

IUPAC3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESNc1nccc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)s3)CC2)n1
InChIInChI=1S/C16H17N7O3S2/c17-16-18-6-5-13(19-16)22-7-9-23(10-8-22)28(25,26)15-4-2-12(27-15)11-1-3-14(24)21-20-11/h1-6H,7-10H2,(H,21,24)(H2,17,18,19)
InChIKeyOQVZTPMYMJATBB-UHFFFAOYSA-N
MW419.49 g/mol
LogP0.38
Rot. Bonds4

About 3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 171587306) has the molecular formula C16H17N7O3S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
PubChem CID171587306
Molecular FormulaC16H17N7O3S2
Molecular Weight419.49 g/mol
Exact Mass419.08
IUPAC Name3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESNc1nccc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)s3)CC2)n1
InChIInChI=1S/C16H17N7O3S2/c17-16-18-6-5-13(19-16)22-7-9-23(10-8-22)28(25,26)15-4-2-12(27-15)11-1-3-14(24)21-20-11/h1-6H,7-10H2,(H,21,24)(H2,17,18,19)
InChIKeyOQVZTPMYMJATBB-UHFFFAOYSA-N
XLogP0.38
TPSA138.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[5-[4-(6-amino-3-fluoro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 171587314
3-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 171587339
3-[5-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 171587373
3-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide
CID 171587316
3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 171587333
N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]acetamide
CID 171587351
3-[5-[4-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 171587355
2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide
CID 171587292
3-[5-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 20939799
4-(azetidin-1-yl)pyrimidin-2-amine
CID 118975953
4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25128833
N-(4-fluorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxamide
CID 46281809

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (CID 171587306) is 3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is Nc1nccc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)s3)CC2)n1.
What is the InChIKey of 3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is OQVZTPMYMJATBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O3S2/c17-16-18-6-5-13(19-16)22-7-9-23(10-8-22)28(25,26)15-4-2-12(27-15)11-1-3-14(24)21-20-11/h1-6H,7-10H2,(H,21,24)(H2,17,18,19).
What are the key properties of 3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 419.49 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 171587306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).