N,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid

C19H22N6O3 — CID 138491189

IUPACN,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid
SMILESCN(C)CCOCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.O=CO
InChIInChI=1S/C18H20N6O.CH2O2/c1-23(2)8-9-25-12-13-10-15-14(5-7-19-18(15)22-13)16-11-21-24-17(16)4-3-6-20-24;2-1-3/h3-7,10-11H,8-9,12H2,1-2H3,(H,19,22);1H,(H,2,3)
InChIKeyGAAKCMHYCUYZOQ-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.05
Rot. Bonds6

About N,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid

N,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid (PubChem CID 138491189) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is N,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid
PubChem CID138491189
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC NameN,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid
SMILESCN(C)CCOCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.O=CO
InChIInChI=1S/C18H20N6O.CH2O2/c1-23(2)8-9-25-12-13-10-15-14(5-7-19-18(15)22-13)16-11-21-24-17(16)4-3-6-20-24;2-1-3/h3-7,10-11H,8-9,12H2,1-2H3,(H,19,22);1H,(H,2,3)
InChIKeyGAAKCMHYCUYZOQ-UHFFFAOYSA-N
XLogP2.05
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid?
The IUPAC name of N,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid (CID 138491189) is N,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid.
What is the SMILES notation for N,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid?
The canonical SMILES for N,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid is CN(C)CCOCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.O=CO.
What is the InChIKey of N,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid?
The InChIKey is GAAKCMHYCUYZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O.CH2O2/c1-23(2)8-9-25-12-13-10-15-14(5-7-19-18(15)22-13)16-11-21-24-17(16)4-3-6-20-24;2-1-3/h3-7,10-11H,8-9,12H2,1-2H3,(H,19,22);1H,(H,2,3).
What are the key properties of N,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid?
N,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid has a molecular weight of 382.42 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methoxy]ethanamine;formic acid is sourced from PubChem (CID 138491189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).