7-[1-[3-(3-butoxyazetidin-1-yl)propyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine

C28H36N8O — CID 90289166

IUPAC7-[1-[3-(3-butoxyazetidin-1-yl)propyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine
SMILESCCCCOC1CN(CCCn2cc(-c3cnc4ccc(Nc5cc(C(C)C)cnn5)nc4c3)cn2)C1
InChIInChI=1S/C28H36N8O/c1-4-5-11-37-24-18-35(19-24)9-6-10-36-17-23(16-31-36)22-12-26-25(29-14-22)7-8-27(32-26)33-28-13-21(20(2)3)15-30-34-28/h7-8,12-17,20,24H,4-6,9-11,18-19H2,1-3H3,(H,32,33,34)
InChIKeyZCXAVTYXQMRISN-UHFFFAOYSA-N
MW500.65 g/mol
LogP5.04
Rot. Bonds12

About 7-[1-[3-(3-butoxyazetidin-1-yl)propyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine

7-[1-[3-(3-butoxyazetidin-1-yl)propyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine (PubChem CID 90289166) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is 7-[1-[3-(3-butoxyazetidin-1-yl)propyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine.

Molecular Properties

Compound Name7-[1-[3-(3-butoxyazetidin-1-yl)propyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine
PubChem CID90289166
Molecular FormulaC28H36N8O
Molecular Weight500.65 g/mol
Exact Mass500.30
IUPAC Name7-[1-[3-(3-butoxyazetidin-1-yl)propyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine
SMILESCCCCOC1CN(CCCn2cc(-c3cnc4ccc(Nc5cc(C(C)C)cnn5)nc4c3)cn2)C1
InChIInChI=1S/C28H36N8O/c1-4-5-11-37-24-18-35(19-24)9-6-10-36-17-23(16-31-36)22-12-26-25(29-14-22)7-8-27(32-26)33-28-13-21(20(2)3)15-30-34-28/h7-8,12-17,20,24H,4-6,9-11,18-19H2,1-3H3,(H,32,33,34)
InChIKeyZCXAVTYXQMRISN-UHFFFAOYSA-N
XLogP5.04
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[3-(3-butoxyazetidin-1-yl)propyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?
The IUPAC name of 7-[1-[3-(3-butoxyazetidin-1-yl)propyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine (CID 90289166) is 7-[1-[3-(3-butoxyazetidin-1-yl)propyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine.
What is the SMILES notation for 7-[1-[3-(3-butoxyazetidin-1-yl)propyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?
The canonical SMILES for 7-[1-[3-(3-butoxyazetidin-1-yl)propyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine is CCCCOC1CN(CCCn2cc(-c3cnc4ccc(Nc5cc(C(C)C)cnn5)nc4c3)cn2)C1.
What is the InChIKey of 7-[1-[3-(3-butoxyazetidin-1-yl)propyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?
The InChIKey is ZCXAVTYXQMRISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O/c1-4-5-11-37-24-18-35(19-24)9-6-10-36-17-23(16-31-36)22-12-26-25(29-14-22)7-8-27(32-26)33-28-13-21(20(2)3)15-30-34-28/h7-8,12-17,20,24H,4-6,9-11,18-19H2,1-3H3,(H,32,33,34).
What are the key properties of 7-[1-[3-(3-butoxyazetidin-1-yl)propyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?
7-[1-[3-(3-butoxyazetidin-1-yl)propyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine has a molecular weight of 500.65 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[3-(3-butoxyazetidin-1-yl)propyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine is sourced from PubChem (CID 90289166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).