4-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile

C19H19N5O — CID 44580440

IUPAC4-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc3ccc(N[C@H]4CCC[C@H](O)C4)nn23)cc1
InChIInChI=1S/C19H19N5O/c20-11-13-4-6-14(7-5-13)17-12-21-19-9-8-18(23-24(17)19)22-15-2-1-3-16(25)10-15/h4-9,12,15-16,25H,1-3,10H2,(H,22,23)/t15-,16-/m0/s1
InChIKeyJOSUNNCSNPYZMH-HOTGVXAUSA-N
MW333.40 g/mol
LogP2.98
Rot. Bonds3

About 4-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile

4-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile (PubChem CID 44580440) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is 4-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
PubChem CID44580440
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name4-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc3ccc(N[C@H]4CCC[C@H](O)C4)nn23)cc1
InChIInChI=1S/C19H19N5O/c20-11-13-4-6-14(7-5-13)17-12-21-19-9-8-18(23-24(17)19)22-15-2-1-3-16(25)10-15/h4-9,12,15-16,25H,1-3,10H2,(H,22,23)/t15-,16-/m0/s1
InChIKeyJOSUNNCSNPYZMH-HOTGVXAUSA-N
XLogP2.98
TPSA86.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The IUPAC name of 4-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile (CID 44580440) is 4-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 4-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile is N#Cc1ccc(-c2cnc3ccc(N[C@H]4CCC[C@H](O)C4)nn23)cc1.
What is the InChIKey of 4-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The InChIKey is JOSUNNCSNPYZMH-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H19N5O/c20-11-13-4-6-14(7-5-13)17-12-21-19-9-8-18(23-24(17)19)22-15-2-1-3-16(25)10-15/h4-9,12,15-16,25H,1-3,10H2,(H,22,23)/t15-,16-/m0/s1.
What are the key properties of 4-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
4-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile has a molecular weight of 333.40 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 44580440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).