1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine

C21H28N8 — CID 123180691

IUPAC1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine
SMILES[H]/N=C(\c1cccc(N2CCCCC(N)C2)n1)c1cc(C(/C=N/[H])/C=N/C)ncc1N
InChIInChI=1S/C21H28N8/c1-26-11-14(10-22)19-9-16(17(24)12-27-19)21(25)18-6-4-7-20(28-18)29-8-3-2-5-15(23)13-29/h4,6-7,9-12,14-15,22,25H,2-3,5,8,13,23-24H2,1H3/b22-10+,25-21-,26-11+
InChIKeyWSEIHUGBVXCPSN-NMQCCQDQSA-N
MW392.51 g/mol
LogP2.23
Rot. Bonds6

About 1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine

1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine (PubChem CID 123180691) has the molecular formula C21H28N8 and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine.

Molecular Properties

Compound Name1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine
PubChem CID123180691
Molecular FormulaC21H28N8
Molecular Weight392.51 g/mol
Exact Mass392.24
IUPAC Name1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine
SMILES[H]/N=C(\c1cccc(N2CCCCC(N)C2)n1)c1cc(C(/C=N/[H])/C=N/C)ncc1N
InChIInChI=1S/C21H28N8/c1-26-11-14(10-22)19-9-16(17(24)12-27-19)21(25)18-6-4-7-20(28-18)29-8-3-2-5-15(23)13-29/h4,6-7,9-12,14-15,22,25H,2-3,5,8,13,23-24H2,1H3/b22-10+,25-21-,26-11+
InChIKeyWSEIHUGBVXCPSN-NMQCCQDQSA-N
XLogP2.23
TPSA141.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

4-[6-(3-aminopiperidin-1-yl)-5-cyclopropylpyridine-2-carboximidoyl]-6-(1-imino-3-methyliminopropan-2-yl)pyridin-3-amine
CID 123415365
4-[6-(4-aminopiperidin-1-yl)-5-methylpyridine-2-carboximidoyl]-6-(1-imino-3-methyliminopropan-2-yl)pyridin-3-amine
CID 123483708
1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol
CID 123193138
6-(1-imino-3-methyliminopropan-2-yl)-4-(6-piperidin-3-yloxypyridine-2-carboximidoyl)pyridin-3-amine
CID 123749644
N-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine
CID 123722510
4-[1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-3-methyl-2-pyridinyl]azetidin-3-yl]piperazin-2-one
CID 123983072
5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline
CID 123445599
4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one
CID 89412732
2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline
CID 123487503
(4R)-1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-3-methyl-2-pyridinyl]azepan-4-amine
CID 144529562
4-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-1-methylpyridin-2-one
CID 89412749
4-amino-1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]piperidine-4-carbaldehyde;N-methylmethanamine
CID 144529500

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine?
The IUPAC name of 1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine (CID 123180691) is 1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine.
What is the SMILES notation for 1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine?
The canonical SMILES for 1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine is [H]/N=C(\c1cccc(N2CCCCC(N)C2)n1)c1cc(C(/C=N/[H])/C=N/C)ncc1N.
What is the InChIKey of 1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine?
The InChIKey is WSEIHUGBVXCPSN-NMQCCQDQSA-N. The full InChI is InChI=1S/C21H28N8/c1-26-11-14(10-22)19-9-16(17(24)12-27-19)21(25)18-6-4-7-20(28-18)29-8-3-2-5-15(23)13-29/h4,6-7,9-12,14-15,22,25H,2-3,5,8,13,23-24H2,1H3/b22-10+,25-21-,26-11+.
What are the key properties of 1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine?
1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine has a molecular weight of 392.51 g/mol, XLogP of 2.23, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine is sourced from PubChem (CID 123180691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).