7-[4-(oxetan-3-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C16H13N5O — CID 146345323

IUPAC7-[4-(oxetan-3-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnn2c(-c3cc(NC4COC4)ccn3)ccc2c1
InChIInChI=1S/C16H13N5O/c17-7-11-5-14-1-2-16(21(14)19-8-11)15-6-12(3-4-18-15)20-13-9-22-10-13/h1-6,8,13H,9-10H2,(H,18,20)
InChIKeyJZJJIDWUOQHTJO-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.08
Rot. Bonds3

About 7-[4-(oxetan-3-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[4-(oxetan-3-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146345323) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 7-[4-(oxetan-3-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[4-(oxetan-3-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146345323
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name7-[4-(oxetan-3-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnn2c(-c3cc(NC4COC4)ccn3)ccc2c1
InChIInChI=1S/C16H13N5O/c17-7-11-5-14-1-2-16(21(14)19-8-11)15-6-12(3-4-18-15)20-13-9-22-10-13/h1-6,8,13H,9-10H2,(H,18,20)
InChIKeyJZJJIDWUOQHTJO-UHFFFAOYSA-N
XLogP2.08
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(oxetan-3-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[4-(oxetan-3-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146345323) is 7-[4-(oxetan-3-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[4-(oxetan-3-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[4-(oxetan-3-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is N#Cc1cnn2c(-c3cc(NC4COC4)ccn3)ccc2c1.
What is the InChIKey of 7-[4-(oxetan-3-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is JZJJIDWUOQHTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c17-7-11-5-14-1-2-16(21(14)19-8-11)15-6-12(3-4-18-15)20-13-9-22-10-13/h1-6,8,13H,9-10H2,(H,18,20).
What are the key properties of 7-[4-(oxetan-3-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[4-(oxetan-3-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 291.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(oxetan-3-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146345323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).