1,4-diazepan-1-yl-[6-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylamino]pyridazin-3-yl]methanone

C20H25N7O — CID 167750443

IUPAC1,4-diazepan-1-yl-[6-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylamino]pyridazin-3-yl]methanone
SMILESCn1cc(CCNc2ccc(C(=O)N3CCCNCC3)nn2)c2cccnc21
InChIInChI=1S/C20H25N7O/c1-26-14-15(16-4-2-9-23-19(16)26)7-10-22-18-6-5-17(24-25-18)20(28)27-12-3-8-21-11-13-27/h2,4-6,9,14,21H,3,7-8,10-13H2,1H3,(H,22,25)
InChIKeyWVRRZTBEXPJIRD-UHFFFAOYSA-N
MW379.47 g/mol
LogP1.45
Rot. Bonds5

About 1,4-diazepan-1-yl-[6-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylamino]pyridazin-3-yl]methanone

1,4-diazepan-1-yl-[6-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylamino]pyridazin-3-yl]methanone (PubChem CID 167750443) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[6-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylamino]pyridazin-3-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[6-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylamino]pyridazin-3-yl]methanone
PubChem CID167750443
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name1,4-diazepan-1-yl-[6-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylamino]pyridazin-3-yl]methanone
SMILESCn1cc(CCNc2ccc(C(=O)N3CCCNCC3)nn2)c2cccnc21
InChIInChI=1S/C20H25N7O/c1-26-14-15(16-4-2-9-23-19(16)26)7-10-22-18-6-5-17(24-25-18)20(28)27-12-3-8-21-11-13-27/h2,4-6,9,14,21H,3,7-8,10-13H2,1H3,(H,22,25)
InChIKeyWVRRZTBEXPJIRD-UHFFFAOYSA-N
XLogP1.45
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[6-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylamino]pyridazin-3-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[6-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylamino]pyridazin-3-yl]methanone (CID 167750443) is 1,4-diazepan-1-yl-[6-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylamino]pyridazin-3-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[6-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylamino]pyridazin-3-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[6-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylamino]pyridazin-3-yl]methanone is Cn1cc(CCNc2ccc(C(=O)N3CCCNCC3)nn2)c2cccnc21.
What is the InChIKey of 1,4-diazepan-1-yl-[6-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylamino]pyridazin-3-yl]methanone?
The InChIKey is WVRRZTBEXPJIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c1-26-14-15(16-4-2-9-23-19(16)26)7-10-22-18-6-5-17(24-25-18)20(28)27-12-3-8-21-11-13-27/h2,4-6,9,14,21H,3,7-8,10-13H2,1H3,(H,22,25).
What are the key properties of 1,4-diazepan-1-yl-[6-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylamino]pyridazin-3-yl]methanone?
1,4-diazepan-1-yl-[6-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylamino]pyridazin-3-yl]methanone has a molecular weight of 379.47 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[6-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylamino]pyridazin-3-yl]methanone is sourced from PubChem (CID 167750443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).