3-[[4-[2-(hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile

C18H13N7O — CID 155513583

IUPAC3-[[4-[2-(hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(-c3c(CO)nn4ncccc34)n2)c1
InChIInChI=1S/C18H13N7O/c19-10-12-3-1-4-13(9-12)22-18-20-8-6-14(23-18)17-15(11-26)24-25-16(17)5-2-7-21-25/h1-9,26H,11H2,(H,20,22,23)
InChIKeyUAPPEWOATNYUIK-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.29
Rot. Bonds4

About 3-[[4-[2-(hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile

3-[[4-[2-(hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 155513583) has the molecular formula C18H13N7O and a molecular weight of 343.35 g/mol. Its IUPAC name is 3-[[4-[2-(hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-[2-(hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID155513583
Molecular FormulaC18H13N7O
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name3-[[4-[2-(hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(-c3c(CO)nn4ncccc34)n2)c1
InChIInChI=1S/C18H13N7O/c19-10-12-3-1-4-13(9-12)22-18-20-8-6-14(23-18)17-15(11-26)24-25-16(17)5-2-7-21-25/h1-9,26H,11H2,(H,20,22,23)
InChIKeyUAPPEWOATNYUIK-UHFFFAOYSA-N
XLogP2.29
TPSA112.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[2-(hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]benzonitrile
CID 155552177
N-[3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
CID 10413636
4-(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 10216381
4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 6539411
4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 6539406
2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol
CID 155568970
3-(3-pyrazolo[1,5-b]pyridazin-3-ylanilino)benzonitrile
CID 155513139
2,6-difluoro-N-[3-[3-[2-(pyridin-3-ylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
CID 44529068
3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112904486
2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906784
3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 24823180
2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109316241

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-[2-(hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile (CID 155513583) is 3-[[4-[2-(hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-[2-(hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-[2-(hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile is N#Cc1cccc(Nc2nccc(-c3c(CO)nn4ncccc34)n2)c1.
What is the InChIKey of 3-[[4-[2-(hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is UAPPEWOATNYUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7O/c19-10-12-3-1-4-13(9-12)22-18-20-8-6-14(23-18)17-15(11-26)24-25-16(17)5-2-7-21-25/h1-9,26H,11H2,(H,20,22,23).
What are the key properties of 3-[[4-[2-(hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
3-[[4-[2-(hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 343.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 155513583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).