2-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]-N,N-dimethylacetamide

C22H23N9O — CID 146345318

IUPAC2-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]-N,N-dimethylacetamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1cn(CC(=O)N(C)C)nn1
InChIInChI=1S/C22H23N9O/c1-14(2)26-18-8-19(21-6-5-16-7-15(9-23)10-25-31(16)21)24-11-17(18)20-12-30(28-27-20)13-22(32)29(3)4/h5-8,10-12,14H,13H2,1-4H3,(H,24,26)
InChIKeyIYCVMKHCNROXLG-UHFFFAOYSA-N
MW429.49 g/mol
LogP2.43
Rot. Bonds6

About 2-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]-N,N-dimethylacetamide

2-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]-N,N-dimethylacetamide (PubChem CID 146345318) has the molecular formula C22H23N9O and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]-N,N-dimethylacetamide
PubChem CID146345318
Molecular FormulaC22H23N9O
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name2-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]-N,N-dimethylacetamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1cn(CC(=O)N(C)C)nn1
InChIInChI=1S/C22H23N9O/c1-14(2)26-18-8-19(21-6-5-16-7-15(9-23)10-25-31(16)21)24-11-17(18)20-12-30(28-27-20)13-22(32)29(3)4/h5-8,10-12,14H,13H2,1-4H3,(H,24,26)
InChIKeyIYCVMKHCNROXLG-UHFFFAOYSA-N
XLogP2.43
TPSA117.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]-N,N-dimethylacetamide (CID 146345318) is 2-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]-N,N-dimethylacetamide is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1cn(CC(=O)N(C)C)nn1.
What is the InChIKey of 2-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is IYCVMKHCNROXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O/c1-14(2)26-18-8-19(21-6-5-16-7-15(9-23)10-25-31(16)21)24-11-17(18)20-12-30(28-27-20)13-22(32)29(3)4/h5-8,10-12,14H,13H2,1-4H3,(H,24,26).
What are the key properties of 2-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]-N,N-dimethylacetamide?
2-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 429.49 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 146345318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).