N-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine

C22H30N8 — CID 123722510

IUPACN-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine
SMILES[H]/N=C(\c1cccc(NC2CCCCNC2)n1)c1cc(C(/C=N/[H])/C=N/CC)ncc1N
InChIInChI=1S/C22H30N8/c1-2-26-12-15(11-23)20-10-17(18(24)14-28-20)22(25)19-7-5-8-21(30-19)29-16-6-3-4-9-27-13-16/h5,7-8,10-12,14-16,23,25,27H,2-4,6,9,13,24H2,1H3,(H,29,30)/b23-11+,25-22-,26-12+
InChIKeyDKMWBUHYTFUTNO-XMAAMMIUSA-N
MW406.54 g/mol
LogP2.85
Rot. Bonds8

About N-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine

N-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine (PubChem CID 123722510) has the molecular formula C22H30N8 and a molecular weight of 406.54 g/mol. Its IUPAC name is N-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine.

Molecular Properties

Compound NameN-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine
PubChem CID123722510
Molecular FormulaC22H30N8
Molecular Weight406.54 g/mol
Exact Mass406.26
IUPAC NameN-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine
SMILES[H]/N=C(\c1cccc(NC2CCCCNC2)n1)c1cc(C(/C=N/[H])/C=N/CC)ncc1N
InChIInChI=1S/C22H30N8/c1-2-26-12-15(11-23)20-10-17(18(24)14-28-20)22(25)19-7-5-8-21(30-19)29-16-6-3-4-9-27-13-16/h5,7-8,10-12,14-16,23,25,27H,2-4,6,9,13,24H2,1H3,(H,29,30)/b23-11+,25-22-,26-12+
InChIKeyDKMWBUHYTFUTNO-XMAAMMIUSA-N
XLogP2.85
TPSA135.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1-imino-3-methyliminopropan-2-yl)-4-(6-piperidin-3-yloxypyridine-2-carboximidoyl)pyridin-3-amine
CID 123749644
1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine
CID 123180691
4-[6-(4-aminopiperidin-1-yl)-5-methylpyridine-2-carboximidoyl]-6-(1-imino-3-methyliminopropan-2-yl)pyridin-3-amine
CID 123483708
1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide
CID 123806803
methyl 6-(piperidin-3-ylamino)pyridine-2-carboxylate
CID 83841956
1-[[6-[5-amino-2-(1-methylpyrazol-4-yl)pyridine-4-carboximidoyl]-2-pyridinyl]amino]-2-methylpropan-2-ol
CID 89412710
6-[7-[(Z)-2-amino-1-hydrazinylethenyl]imidazo[1,2-a]pyridin-3-yl]-N-piperidin-3-ylpyridin-2-amine
CID 169129385
6-chloro-N-piperidin-3-ylpyridin-2-amine
CID 71564691
N-cyclohexyl-3-[6-(pyrrolidin-3-ylamino)-2-pyridinyl]imidazo[1,2-b]pyridazin-6-amine;ethane
CID 164537186
3-(difluoromethyl)-7-N-[(3S)-piperidin-3-yl]-2,6-naphthyridine-1,7-diamine
CID 170188347
6-(azetidin-3-ylamino)pyridine-2-carboxamide
CID 66188207
6-N-cyclobutyl-2-methyl-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 115266503

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine?
The IUPAC name of N-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine (CID 123722510) is N-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine.
What is the SMILES notation for N-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine?
The canonical SMILES for N-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine is [H]/N=C(\c1cccc(NC2CCCCNC2)n1)c1cc(C(/C=N/[H])/C=N/CC)ncc1N.
What is the InChIKey of N-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine?
The InChIKey is DKMWBUHYTFUTNO-XMAAMMIUSA-N. The full InChI is InChI=1S/C22H30N8/c1-2-26-12-15(11-23)20-10-17(18(24)14-28-20)22(25)19-7-5-8-21(30-19)29-16-6-3-4-9-27-13-16/h5,7-8,10-12,14-16,23,25,27H,2-4,6,9,13,24H2,1H3,(H,29,30)/b23-11+,25-22-,26-12+.
What are the key properties of N-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine?
N-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine has a molecular weight of 406.54 g/mol, XLogP of 2.85, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine is sourced from PubChem (CID 123722510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).