3-[[4-[2-(hydroxymethyl)-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile

C22H20N8O2 — CID 155531295

IUPAC3-[[4-[2-(hydroxymethyl)-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(-c3c(CO)nn4nc(N5CCOCC5)ccc34)n2)c1
InChIInChI=1S/C22H20N8O2/c23-13-15-2-1-3-16(12-15)25-22-24-7-6-17(26-22)21-18(14-31)27-30-19(21)4-5-20(28-30)29-8-10-32-11-9-29/h1-7,12,31H,8-11,14H2,(H,24,25,26)
InChIKeyVEJBDLGWFQIVAQ-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.13
Rot. Bonds5

About 3-[[4-[2-(hydroxymethyl)-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile

3-[[4-[2-(hydroxymethyl)-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 155531295) has the molecular formula C22H20N8O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 3-[[4-[2-(hydroxymethyl)-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-[2-(hydroxymethyl)-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID155531295
Molecular FormulaC22H20N8O2
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name3-[[4-[2-(hydroxymethyl)-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(-c3c(CO)nn4nc(N5CCOCC5)ccc34)n2)c1
InChIInChI=1S/C22H20N8O2/c23-13-15-2-1-3-16(12-15)25-22-24-7-6-17(26-22)21-18(14-31)27-30-19(21)4-5-20(28-30)29-8-10-32-11-9-29/h1-7,12,31H,8-11,14H2,(H,24,25,26)
InChIKeyVEJBDLGWFQIVAQ-UHFFFAOYSA-N
XLogP2.13
TPSA124.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[4-[[5-(3-Propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]methanol
CID 59186268
US10759793, Example 85
CID 124125793
3-[[4-[2-(Hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
CID 155513583
3-[[4-(2-Cyclopropyl-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile
CID 155513762
3-[[4-[2-(Hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
CID 155518253
3-[[4-[2-(Methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
CID 155528401
3-[[4-[2-(1-Hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
CID 155538897
3-[[4-(6-Morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile
CID 155549155
4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)-N-phenylpyrimidin-2-amine
CID 155555850
4-[[4-(6-Morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 155563194
N-(4-morpholin-4-ylphenyl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
CID 162650802
[5-[4-Amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methanol
CID 90389070

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(hydroxymethyl)-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-[2-(hydroxymethyl)-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile (CID 155531295) is 3-[[4-[2-(hydroxymethyl)-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-[2-(hydroxymethyl)-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-[2-(hydroxymethyl)-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile is N#Cc1cccc(Nc2nccc(-c3c(CO)nn4nc(N5CCOCC5)ccc34)n2)c1.
What is the InChIKey of 3-[[4-[2-(hydroxymethyl)-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is VEJBDLGWFQIVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O2/c23-13-15-2-1-3-16(12-15)25-22-24-7-6-17(26-22)21-18(14-31)27-30-19(21)4-5-20(28-30)29-8-10-32-11-9-29/h1-7,12,31H,8-11,14H2,(H,24,25,26).
What are the key properties of 3-[[4-[2-(hydroxymethyl)-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
3-[[4-[2-(hydroxymethyl)-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 428.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(hydroxymethyl)-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 155531295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).