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

C21H18N8O — CID 155549155

IUPAC3-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)c1
InChIInChI=1S/C21H18N8O/c22-13-15-2-1-3-16(12-15)25-21-23-7-6-18(26-21)17-14-24-29-19(17)4-5-20(27-29)28-8-10-30-11-9-28/h1-7,12,14H,8-11H2,(H,23,25,26)
InChIKeyMSMBNBIJYWKDCU-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.64
Rot. Bonds4

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

3-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 155549155) has the molecular formula C21H18N8O and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID155549155
Molecular FormulaC21H18N8O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name3-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)c1
InChIInChI=1S/C21H18N8O/c22-13-15-2-1-3-16(12-15)25-21-23-7-6-18(26-21)17-14-24-29-19(17)4-5-20(27-29)28-8-10-30-11-9-28/h1-7,12,14H,8-11H2,(H,23,25,26)
InChIKeyMSMBNBIJYWKDCU-UHFFFAOYSA-N
XLogP2.64
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

Apy0201
CID 56927660
Mrtx0902
CID 156526655
Pyrazolo[1,5-b]pyridazine deriv. 20
CID 6539362
Bay-41-8543
CID 9953906
N-[(2z)-4-(3-Fluoro-5-Morpholin-4-Ylphenyl)pyrimidin-2(1h)-Ylidene]-4-(3-Morpholin-4-Yl-1h-1,2,4-Triazol-1-Yl)aniline
CID 25222038
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 18
CID 25261231
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 21
CID 44233389
4-[4-(3-Quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]morpholine
CID 60182389
Pyrazolo[1,5-b]pyridazine deriv. 57
CID 6539399
N-{4-[(diethylamino)methyl]phenyl}-4-{pyrazolo[1,5-b]pyridazin-3-yl}pyrimidin-2-amine
CID 10215776

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile (CID 155549155) is 3-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile is N#Cc1cccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)c1.
What is the InChIKey of 3-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is MSMBNBIJYWKDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O/c22-13-15-2-1-3-16(12-15)25-21-23-7-6-18(26-21)17-14-24-29-19(17)4-5-20(27-29)28-8-10-30-11-9-28/h1-7,12,14H,8-11H2,(H,23,25,26).
What are the key properties of 3-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile?
3-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 398.43 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 155549155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).