4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one

C21H21N7O — CID 89412732

IUPAC4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one
SMILES[H]/N=C(\c1cccc(N2CCCNC(=O)C2)n1)c1cc(-c2cccnc2)ncc1N
InChIInChI=1S/C21H21N7O/c22-16-12-26-18(14-4-2-7-24-11-14)10-15(16)21(23)17-5-1-6-19(27-17)28-9-3-8-25-20(29)13-28/h1-2,4-7,10-12,23H,3,8-9,13,22H2,(H,25,29)/b23-21-
InChIKeyKRAAUCJRVJXPSP-LNVKXUELSA-N
MW387.45 g/mol
LogP1.86
Rot. Bonds4

About 4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one

4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one (PubChem CID 89412732) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one
PubChem CID89412732
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one
SMILES[H]/N=C(\c1cccc(N2CCCNC(=O)C2)n1)c1cc(-c2cccnc2)ncc1N
InChIInChI=1S/C21H21N7O/c22-16-12-26-18(14-4-2-7-24-11-14)10-15(16)21(23)17-5-1-6-19(27-17)28-9-3-8-25-20(29)13-28/h1-2,4-7,10-12,23H,3,8-9,13,22H2,(H,25,29)/b23-21-
InChIKeyKRAAUCJRVJXPSP-LNVKXUELSA-N
XLogP1.86
TPSA120.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one (CID 89412732) is 4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one is [H]/N=C(\c1cccc(N2CCCNC(=O)C2)n1)c1cc(-c2cccnc2)ncc1N.
What is the InChIKey of 4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one?
The InChIKey is KRAAUCJRVJXPSP-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21N7O/c22-16-12-26-18(14-4-2-7-24-11-14)10-15(16)21(23)17-5-1-6-19(27-17)28-9-3-8-25-20(29)13-28/h1-2,4-7,10-12,23H,3,8-9,13,22H2,(H,25,29)/b23-21-.
What are the key properties of 4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one?
4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one has a molecular weight of 387.45 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one is sourced from PubChem (CID 89412732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).