1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone

C23H27N9O — CID 171552030

IUPAC1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
SMILESCNc1nc(NC2CCC3(CC2)CN(C(C)=O)C3)nn2ccc(-c3ccc4nccn4n3)c12
InChIInChI=1S/C23H27N9O/c1-15(33)30-13-23(14-30)8-5-16(6-9-23)26-22-27-21(24-2)20-17(7-11-32(20)29-22)18-3-4-19-25-10-12-31(19)28-18/h3-4,7,10-12,16H,5-6,8-9,13-14H2,1-2H3,(H2,24,26,27,29)
InChIKeyPVLDRWWDMNTZNY-UHFFFAOYSA-N
MW445.53 g/mol
LogP2.68
Rot. Bonds4

About 1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone

1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone (PubChem CID 171552030) has the molecular formula C23H27N9O and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
PubChem CID171552030
Molecular FormulaC23H27N9O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
SMILESCNc1nc(NC2CCC3(CC2)CN(C(C)=O)C3)nn2ccc(-c3ccc4nccn4n3)c12
InChIInChI=1S/C23H27N9O/c1-15(33)30-13-23(14-30)8-5-16(6-9-23)26-22-27-21(24-2)20-17(7-11-32(20)29-22)18-3-4-19-25-10-12-31(19)28-18/h3-4,7,10-12,16H,5-6,8-9,13-14H2,1-2H3,(H2,24,26,27,29)
InChIKeyPVLDRWWDMNTZNY-UHFFFAOYSA-N
XLogP2.68
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone?
The IUPAC name of 1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone (CID 171552030) is 1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone.
What is the SMILES notation for 1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone?
The canonical SMILES for 1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone is CNc1nc(NC2CCC3(CC2)CN(C(C)=O)C3)nn2ccc(-c3ccc4nccn4n3)c12.
What is the InChIKey of 1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone?
The InChIKey is PVLDRWWDMNTZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O/c1-15(33)30-13-23(14-30)8-5-16(6-9-23)26-22-27-21(24-2)20-17(7-11-32(20)29-22)18-3-4-19-25-10-12-31(19)28-18/h3-4,7,10-12,16H,5-6,8-9,13-14H2,1-2H3,(H2,24,26,27,29).
What are the key properties of 1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone?
1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone has a molecular weight of 445.53 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone is sourced from PubChem (CID 171552030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).