3-[3-[(6-amino-3-carbamoylpyridazin-4-yl)amino]-2-methoxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxamide

C21H25N9O4 — CID 148966377

IUPAC3-[3-[(6-amino-3-carbamoylpyridazin-4-yl)amino]-2-methoxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1c(Nc2cc(N)nnc2C(N)=O)cccc1-c1noc(C(=O)NC2CCN(C)CC2)n1
InChIInChI=1S/C21H25N9O4/c1-30-8-6-11(7-9-30)24-20(32)21-26-19(29-34-21)12-4-3-5-13(17(12)33-2)25-14-10-15(22)27-28-16(14)18(23)31/h3-5,10-11H,6-9H2,1-2H3,(H2,23,31)(H,24,32)(H3,22,25,27)
InChIKeyPSXLMBRUCYKULS-UHFFFAOYSA-N
MW467.49 g/mol
LogP0.78
Rot. Bonds7

About 3-[3-[(6-amino-3-carbamoylpyridazin-4-yl)amino]-2-methoxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxamide

3-[3-[(6-amino-3-carbamoylpyridazin-4-yl)amino]-2-methoxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 148966377) has the molecular formula C21H25N9O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-[3-[(6-amino-3-carbamoylpyridazin-4-yl)amino]-2-methoxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-[(6-amino-3-carbamoylpyridazin-4-yl)amino]-2-methoxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID148966377
Molecular FormulaC21H25N9O4
Molecular Weight467.49 g/mol
Exact Mass467.20
IUPAC Name3-[3-[(6-amino-3-carbamoylpyridazin-4-yl)amino]-2-methoxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1c(Nc2cc(N)nnc2C(N)=O)cccc1-c1noc(C(=O)NC2CCN(C)CC2)n1
InChIInChI=1S/C21H25N9O4/c1-30-8-6-11(7-9-30)24-20(32)21-26-19(29-34-21)12-4-3-5-13(17(12)33-2)25-14-10-15(22)27-28-16(14)18(23)31/h3-5,10-11H,6-9H2,1-2H3,(H2,23,31)(H,24,32)(H3,22,25,27)
InChIKeyPSXLMBRUCYKULS-UHFFFAOYSA-N
XLogP0.78
TPSA187.41 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6-amino-3-carbamoylpyridazin-4-yl)amino]-2-methoxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[3-[(6-amino-3-carbamoylpyridazin-4-yl)amino]-2-methoxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxamide (CID 148966377) is 3-[3-[(6-amino-3-carbamoylpyridazin-4-yl)amino]-2-methoxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[3-[(6-amino-3-carbamoylpyridazin-4-yl)amino]-2-methoxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[3-[(6-amino-3-carbamoylpyridazin-4-yl)amino]-2-methoxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxamide is COc1c(Nc2cc(N)nnc2C(N)=O)cccc1-c1noc(C(=O)NC2CCN(C)CC2)n1.
What is the InChIKey of 3-[3-[(6-amino-3-carbamoylpyridazin-4-yl)amino]-2-methoxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is PSXLMBRUCYKULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O4/c1-30-8-6-11(7-9-30)24-20(32)21-26-19(29-34-21)12-4-3-5-13(17(12)33-2)25-14-10-15(22)27-28-16(14)18(23)31/h3-5,10-11H,6-9H2,1-2H3,(H2,23,31)(H,24,32)(H3,22,25,27).
What are the key properties of 3-[3-[(6-amino-3-carbamoylpyridazin-4-yl)amino]-2-methoxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxamide?
3-[3-[(6-amino-3-carbamoylpyridazin-4-yl)amino]-2-methoxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 467.49 g/mol, XLogP of 0.78, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6-amino-3-carbamoylpyridazin-4-yl)amino]-2-methoxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 148966377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).