2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one

C24H33N7O2 — CID 71268807

IUPAC2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCCN(CC)CCOc1ccc(Nc2nc(N3CCCCCC3)nc3cn[nH]c(=O)c23)cc1
InChIInChI=1S/C24H33N7O2/c1-3-30(4-2)15-16-33-19-11-9-18(10-12-19)26-22-21-20(17-25-29-23(21)32)27-24(28-22)31-13-7-5-6-8-14-31/h9-12,17H,3-8,13-16H2,1-2H3,(H,29,32)(H,26,27,28)
InChIKeyPYLOBWHIDAVZTO-UHFFFAOYSA-N
MW451.58 g/mol
LogP3.56
Rot. Bonds9

About 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one

2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 71268807) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
PubChem CID71268807
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCCN(CC)CCOc1ccc(Nc2nc(N3CCCCCC3)nc3cn[nH]c(=O)c23)cc1
InChIInChI=1S/C24H33N7O2/c1-3-30(4-2)15-16-33-19-11-9-18(10-12-19)26-22-21-20(17-25-29-23(21)32)27-24(28-22)31-13-7-5-6-8-14-31/h9-12,17H,3-8,13-16H2,1-2H3,(H,29,32)(H,26,27,28)
InChIKeyPYLOBWHIDAVZTO-UHFFFAOYSA-N
XLogP3.56
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one with MolForge

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Related Compounds

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CID 89416749
US10183944, Example 188
CID 89416751
US10183944, Example 183
CID 89416758
US10183944, Example 200
CID 89416774
US10183944, Example 199
CID 89416778
US10183944, Example 203
CID 89416779
US10183944, Example 218
CID 89416799
US10183944, Example 224
CID 89416803
US10183944, Example 239
CID 89416818
2-[4-(Cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89417941
US10183944, Example 185
CID 123757217
2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
CID 9571771

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (CID 71268807) is 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is CCN(CC)CCOc1ccc(Nc2nc(N3CCCCCC3)nc3cn[nH]c(=O)c23)cc1.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is PYLOBWHIDAVZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O2/c1-3-30(4-2)15-16-33-19-11-9-18(10-12-19)26-22-21-20(17-25-29-23(21)32)27-24(28-22)31-13-7-5-6-8-14-31/h9-12,17H,3-8,13-16H2,1-2H3,(H,29,32)(H,26,27,28).
What are the key properties of 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 451.58 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 71268807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).