N-(2-adamantyl)-6-(butylamino)-5-propan-2-ylpyridazine-3-carboxamide

C22H34N4O — CID 141463726

IUPACN-(2-adamantyl)-6-(butylamino)-5-propan-2-ylpyridazine-3-carboxamide
SMILESCCCCNc1nnc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1C(C)C
InChIInChI=1S/C22H34N4O/c1-4-5-6-23-21-18(13(2)3)12-19(25-26-21)22(27)24-20-16-8-14-7-15(10-16)11-17(20)9-14/h12-17,20H,4-11H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyBSNGOHUZYFRTAC-UHFFFAOYSA-N
MW370.54 g/mol
LogP4.37
Rot. Bonds7

About N-(2-adamantyl)-6-(butylamino)-5-propan-2-ylpyridazine-3-carboxamide

N-(2-adamantyl)-6-(butylamino)-5-propan-2-ylpyridazine-3-carboxamide (PubChem CID 141463726) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is N-(2-adamantyl)-6-(butylamino)-5-propan-2-ylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-6-(butylamino)-5-propan-2-ylpyridazine-3-carboxamide
PubChem CID141463726
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC NameN-(2-adamantyl)-6-(butylamino)-5-propan-2-ylpyridazine-3-carboxamide
SMILESCCCCNc1nnc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1C(C)C
InChIInChI=1S/C22H34N4O/c1-4-5-6-23-21-18(13(2)3)12-19(25-26-21)22(27)24-20-16-8-14-7-15(10-16)11-17(20)9-14/h12-17,20H,4-11H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyBSNGOHUZYFRTAC-UHFFFAOYSA-N
XLogP4.37
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(2-adamantyl)-6-(butylamino)-5-propan-2-ylpyridazine-3-carboxamide?
The IUPAC name of N-(2-adamantyl)-6-(butylamino)-5-propan-2-ylpyridazine-3-carboxamide (CID 141463726) is N-(2-adamantyl)-6-(butylamino)-5-propan-2-ylpyridazine-3-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-6-(butylamino)-5-propan-2-ylpyridazine-3-carboxamide?
The canonical SMILES for N-(2-adamantyl)-6-(butylamino)-5-propan-2-ylpyridazine-3-carboxamide is CCCCNc1nnc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1C(C)C.
What is the InChIKey of N-(2-adamantyl)-6-(butylamino)-5-propan-2-ylpyridazine-3-carboxamide?
The InChIKey is BSNGOHUZYFRTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c1-4-5-6-23-21-18(13(2)3)12-19(25-26-21)22(27)24-20-16-8-14-7-15(10-16)11-17(20)9-14/h12-17,20H,4-11H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of N-(2-adamantyl)-6-(butylamino)-5-propan-2-ylpyridazine-3-carboxamide?
N-(2-adamantyl)-6-(butylamino)-5-propan-2-ylpyridazine-3-carboxamide has a molecular weight of 370.54 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-6-(butylamino)-5-propan-2-ylpyridazine-3-carboxamide is sourced from PubChem (CID 141463726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).