3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one

C15H13N7O — CID 118478772

IUPAC3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(Nc3ncnc4nc[nH]c34)cc2)=NN1
InChIInChI=1S/C15H13N7O/c23-12-6-5-11(21-22-12)9-1-3-10(4-2-9)20-15-13-14(17-7-16-13)18-8-19-15/h1-4,7-8H,5-6H2,(H,22,23)(H2,16,17,18,19,20)
InChIKeyICIWGGUIWQMEJW-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.71
Rot. Bonds3

About 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 118478772) has the molecular formula C15H13N7O and a molecular weight of 307.32 g/mol. Its IUPAC name is 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID118478772
Molecular FormulaC15H13N7O
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(Nc3ncnc4nc[nH]c34)cc2)=NN1
InChIInChI=1S/C15H13N7O/c23-12-6-5-11(21-22-12)9-1-3-10(4-2-9)20-15-13-14(17-7-16-13)18-8-19-15/h1-4,7-8H,5-6H2,(H,22,23)(H2,16,17,18,19,20)
InChIKeyICIWGGUIWQMEJW-UHFFFAOYSA-N
XLogP1.71
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-Benzamidopurine
CID 97075
Meribendan
CID 65934
N,8-diphenyl-9H-purin-6-amine
CID 46894037
N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide
CID 54063522
6-p-Tolylureidopurine
CID 2445236
4-(7H-purin-6-ylamino)benzamide
CID 5047828
N-(4-ethylphenyl)-9H-purin-6-amine
CID 2155026
3-(1H-benzimidazol-2-yl)-N'-{(E)-[4-(dimethylamino)phenyl]methylidene}propanehydrazide
CID 6883120
N'-[(E)-pyridin-2-ylmethylidene]-1H-benzimidazole-5-carbohydrazide
CID 9557761
N-[4-[6-(cyclohexanecarbonylamino)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide
CID 10072211
7,9-Dimethyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one
CID 10092142
N-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide
CID 10270750

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 118478772) is 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(c2ccc(Nc3ncnc4nc[nH]c34)cc2)=NN1.
What is the InChIKey of 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is ICIWGGUIWQMEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O/c23-12-6-5-11(21-22-12)9-1-3-10(4-2-9)20-15-13-14(17-7-16-13)18-8-19-15/h1-4,7-8H,5-6H2,(H,22,23)(H2,16,17,18,19,20).
What are the key properties of 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 307.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 118478772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).