1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen

C24H28ClN5O2 — CID 158917234

IUPAC1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen
SMILESNc1ncccc1C(=O)c1cccc(N2CCCN(C(=O)Cc3ccccc3Cl)CC2)n1.[H][H].[H][H]
InChIInChI=1S/C24H24ClN5O2.2H2/c25-19-8-2-1-6-17(19)16-22(31)30-13-5-12-29(14-15-30)21-10-3-9-20(28-21)23(32)18-7-4-11-27-24(18)26;;/h1-4,6-11H,5,12-16H2,(H2,26,27);2*1H
InChIKeyJHJMASUYXDCUKB-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.72
Rot. Bonds5

About 1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen

1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen (PubChem CID 158917234) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen.

Molecular Properties

Compound Name1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen
PubChem CID158917234
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Name1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen
SMILESNc1ncccc1C(=O)c1cccc(N2CCCN(C(=O)Cc3ccccc3Cl)CC2)n1.[H][H].[H][H]
InChIInChI=1S/C24H24ClN5O2.2H2/c25-19-8-2-1-6-17(19)16-22(31)30-13-5-12-29(14-15-30)21-10-3-9-20(28-21)23(32)18-7-4-11-27-24(18)26;;/h1-4,6-11H,5,12-16H2,(H2,26,27);2*1H
InChIKeyJHJMASUYXDCUKB-UHFFFAOYSA-N
XLogP3.72
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen with MolForge

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Related Compounds

(2-amino-3-pyridinyl)-[6-[4-(3-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone;molecular hydrogen
CID 158218856
1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen
CID 159407685
(2-amino-3-pyridinyl)-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 157359647
[6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 158078760
(2-amino-3-pyridinyl)-[6-[4-(cyclopropylamino)piperidin-1-yl]-2-pyridinyl]methanone
CID 24993479
(2-amino-3-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]methanone
CID 24993155
2-(2-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56528341
(2-amino-3-pyridinyl)-[6-[3-(3,4-dichlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen
CID 159979319
(2-amino-3-pyridinyl)-[6-[3-(4-chlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen
CID 161079652
tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen
CID 160695960
2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798857
2-(2-chlorophenyl)-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]ethanone
CID 50754741

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen?
The IUPAC name of 1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen (CID 158917234) is 1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen.
What is the SMILES notation for 1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen?
The canonical SMILES for 1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen is Nc1ncccc1C(=O)c1cccc(N2CCCN(C(=O)Cc3ccccc3Cl)CC2)n1.[H][H].[H][H].
What is the InChIKey of 1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen?
The InChIKey is JHJMASUYXDCUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2.2H2/c25-19-8-2-1-6-17(19)16-22(31)30-13-5-12-29(14-15-30)21-10-3-9-20(28-21)23(32)18-7-4-11-27-24(18)26;;/h1-4,6-11H,5,12-16H2,(H2,26,27);2*1H.
What are the key properties of 1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen?
1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen has a molecular weight of 453.97 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen is sourced from PubChem (CID 158917234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).