N-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetamide

C22H25ClN4O2 — CID 7411910

IUPACN-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C22H25ClN4O2/c1-13(28)25-17-2-4-18(5-3-17)26-19-12-24-27(21(29)20(19)23)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,12,14-16,26H,6-11H2,1H3,(H,25,28)
InChIKeyVXUPPBIZROSUGF-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.52
Rot. Bonds4

About N-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetamide

N-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetamide (PubChem CID 7411910) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is N-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetamide
PubChem CID7411910
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC NameN-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C22H25ClN4O2/c1-13(28)25-17-2-4-18(5-3-17)26-19-12-24-27(21(29)20(19)23)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,12,14-16,26H,6-11H2,1H3,(H,25,28)
InChIKeyVXUPPBIZROSUGF-UHFFFAOYSA-N
XLogP4.52
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetamide (CID 7411910) is N-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1.
What is the InChIKey of N-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetamide?
The InChIKey is VXUPPBIZROSUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-13(28)25-17-2-4-18(5-3-17)26-19-12-24-27(21(29)20(19)23)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,12,14-16,26H,6-11H2,1H3,(H,25,28).
What are the key properties of N-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetamide?
N-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetamide has a molecular weight of 412.92 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 7411910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).