[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone

C22H26N4O2 — CID 67740536

IUPAC[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone
SMILESCC(C)(O)C#Cc1cnc(N)c(C(=O)c2cccc(N3CCCCCC3)n2)c1
InChIInChI=1S/C22H26N4O2/c1-22(2,28)11-10-16-14-17(21(23)24-15-16)20(27)18-8-7-9-19(25-18)26-12-5-3-4-6-13-26/h7-9,14-15,28H,3-6,12-13H2,1-2H3,(H2,23,24)
InChIKeyFAXUMRLYXGUNFN-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.79
Rot. Bonds3

About [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone

[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone (PubChem CID 67740536) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone
PubChem CID67740536
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone
SMILESCC(C)(O)C#Cc1cnc(N)c(C(=O)c2cccc(N3CCCCCC3)n2)c1
InChIInChI=1S/C22H26N4O2/c1-22(2,28)11-10-16-14-17(21(23)24-15-16)20(27)18-8-7-9-19(25-18)26-12-5-3-4-6-13-26/h7-9,14-15,28H,3-6,12-13H2,1-2H3,(H2,23,24)
InChIKeyFAXUMRLYXGUNFN-UHFFFAOYSA-N
XLogP2.79
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 162035527
tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen
CID 160695960
(2-amino-5-cyclopropyl-3-pyridinyl)-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 158169034
6-(azepan-1-yl)pyridine-2-carboxamide
CID 173077887
(2-amino-3-pyridinyl)-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 157359647
(2-amino-3-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]methanone
CID 24993155
(2-amino-3-pyridinyl)-[6-[4-(cyclopropylamino)piperidin-1-yl]-2-pyridinyl]methanone
CID 24993479
(2-fluoro-5-methyl-3-pyridinyl)-[6-[4-[(2-methylpropan-2-yl)oxy]-1,4-diazepan-1-yl]-2-pyridinyl]methanone
CID 90436653
(2-amino-3-pyridinyl)-[6-[4-(3-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone;molecular hydrogen
CID 158218856
ethyl 6-piperidin-1-ylpyridine-2-carboxylate
CID 146501154
azepan-1-yl-[6-(azepan-1-yl)-2-pyridinyl]methanone
CID 84573821
[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]methanone
CID 58207392

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone?
The IUPAC name of [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone (CID 67740536) is [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone?
The canonical SMILES for [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone is CC(C)(O)C#Cc1cnc(N)c(C(=O)c2cccc(N3CCCCCC3)n2)c1.
What is the InChIKey of [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone?
The InChIKey is FAXUMRLYXGUNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-22(2,28)11-10-16-14-17(21(23)24-15-16)20(27)18-8-7-9-19(25-18)26-12-5-3-4-6-13-26/h7-9,14-15,28H,3-6,12-13H2,1-2H3,(H2,23,24).
What are the key properties of [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone?
[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone has a molecular weight of 378.48 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 67740536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).