1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-bromo-2-pyridinyl]azepan-4-amine

C22H24BrN7 — CID 123512302

IUPAC1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-bromo-2-pyridinyl]azepan-4-amine
SMILES[H]/N=C(\c1ccc(Br)c(N2CCCC(N)CC2)n1)c1cc(-c2cccnc2)ncc1N
InChIInChI=1S/C22H24BrN7/c23-17-5-6-19(29-22(17)30-9-2-4-15(24)7-10-30)21(26)16-11-20(28-13-18(16)25)14-3-1-8-27-12-14/h1,3,5-6,8,11-13,15,26H,2,4,7,9-10,24-25H2/b26-21-
InChIKeyKVRRUPWHBKMAPT-QLYXXIJNSA-N
MW466.39 g/mol
LogP3.62
Rot. Bonds4

About 1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-bromo-2-pyridinyl]azepan-4-amine

1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-bromo-2-pyridinyl]azepan-4-amine (PubChem CID 123512302) has the molecular formula C22H24BrN7 and a molecular weight of 466.39 g/mol. Its IUPAC name is 1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-bromo-2-pyridinyl]azepan-4-amine.

Molecular Properties

Compound Name1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-bromo-2-pyridinyl]azepan-4-amine
PubChem CID123512302
Molecular FormulaC22H24BrN7
Molecular Weight466.39 g/mol
Exact Mass465.13
IUPAC Name1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-bromo-2-pyridinyl]azepan-4-amine
SMILES[H]/N=C(\c1ccc(Br)c(N2CCCC(N)CC2)n1)c1cc(-c2cccnc2)ncc1N
InChIInChI=1S/C22H24BrN7/c23-17-5-6-19(29-22(17)30-9-2-4-15(24)7-10-30)21(26)16-11-20(28-13-18(16)25)14-3-1-8-27-12-14/h1,3,5-6,8,11-13,15,26H,2,4,7,9-10,24-25H2/b26-21-
InChIKeyKVRRUPWHBKMAPT-QLYXXIJNSA-N
XLogP3.62
TPSA117.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4R)-1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-methyl-2-pyridinyl]azepan-4-amine
CID 144529562
(4S)-1-[3-bromo-6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine
CID 71254143
4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one
CID 89412732
4-amino-1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]piperidine-4-carbaldehyde;N-methylmethanamine
CID 144529500
1-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-methylimidazolidin-2-one
CID 144529536
1-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)pyrrolidin-2-one
CID 123808337
[[4-(5-bromo-6-fluoropyridine-2-carboximidoyl)-6-pyridin-3-yl-3-pyridinyl]amino] thiohypofluorite
CID 144529564
(4S)-1-[6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine
CID 71253468
3-(5-bromo-6-piperidin-1-yl-2-pyridinyl)-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine
CID 123586407
4-[6-(4-aminopiperidin-1-yl)-5-methylpyridine-2-carboximidoyl]-6-(1-imino-3-methyliminopropan-2-yl)pyridin-3-amine
CID 123483708
(4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine
CID 123133101
4-(2-fluorobenzenecarboximidoyl)-6-(5-pyrrolidin-1-yl-3-pyridinyl)pyridin-3-amine
CID 123860640

Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-bromo-2-pyridinyl]azepan-4-amine?
The IUPAC name of 1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-bromo-2-pyridinyl]azepan-4-amine (CID 123512302) is 1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-bromo-2-pyridinyl]azepan-4-amine.
What is the SMILES notation for 1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-bromo-2-pyridinyl]azepan-4-amine?
The canonical SMILES for 1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-bromo-2-pyridinyl]azepan-4-amine is [H]/N=C(\c1ccc(Br)c(N2CCCC(N)CC2)n1)c1cc(-c2cccnc2)ncc1N.
What is the InChIKey of 1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-bromo-2-pyridinyl]azepan-4-amine?
The InChIKey is KVRRUPWHBKMAPT-QLYXXIJNSA-N. The full InChI is InChI=1S/C22H24BrN7/c23-17-5-6-19(29-22(17)30-9-2-4-15(24)7-10-30)21(26)16-11-20(28-13-18(16)25)14-3-1-8-27-12-14/h1,3,5-6,8,11-13,15,26H,2,4,7,9-10,24-25H2/b26-21-.
What are the key properties of 1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-bromo-2-pyridinyl]azepan-4-amine?
1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-bromo-2-pyridinyl]azepan-4-amine has a molecular weight of 466.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-bromo-2-pyridinyl]azepan-4-amine is sourced from PubChem (CID 123512302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).