1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol

C22H30N8O — CID 123193138

IUPAC1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol
SMILES[H]/N=C(\c1cccc(N2CCNCC2)n1)c1cc(C(/C=N/[H])/C=N/CC(C)(C)O)ncc1N
InChIInChI=1S/C22H30N8O/c1-22(2,31)14-27-12-15(11-23)19-10-16(17(24)13-28-19)21(25)18-4-3-5-20(29-18)30-8-6-26-7-9-30/h3-5,10-13,15,23,25-26,31H,6-9,14,24H2,1-2H3/b23-11+,25-21-,27-12+
InChIKeyJCGUELNDLUTGLU-AXVIJBKMSA-N
MW422.54 g/mol
LogP1.46
Rot. Bonds8

About 1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol

1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol (PubChem CID 123193138) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is 1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol
PubChem CID123193138
Molecular FormulaC22H30N8O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol
SMILES[H]/N=C(\c1cccc(N2CCNCC2)n1)c1cc(C(/C=N/[H])/C=N/CC(C)(C)O)ncc1N
InChIInChI=1S/C22H30N8O/c1-22(2,31)14-27-12-15(11-23)19-10-16(17(24)13-28-19)21(25)18-4-3-5-20(29-18)30-8-6-26-7-9-30/h3-5,10-13,15,23,25-26,31H,6-9,14,24H2,1-2H3/b23-11+,25-21-,27-12+
InChIKeyJCGUELNDLUTGLU-AXVIJBKMSA-N
XLogP1.46
TPSA147.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine
CID 123180691
N-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine
CID 123722510
4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-6-[5-(trifluoromethyl)-3-pyridinyl]pyridin-3-amine
CID 123997725
6-(1-imino-3-methyliminopropan-2-yl)-4-(6-piperidin-3-yloxypyridine-2-carboximidoyl)pyridin-3-amine
CID 123749644
4-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-1-methylpyridin-2-one
CID 89412749
4-[6-(4-aminopiperidin-1-yl)-5-methylpyridine-2-carboximidoyl]-6-(1-imino-3-methyliminopropan-2-yl)pyridin-3-amine
CID 123483708
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
4-[6-(3-aminopiperidin-1-yl)-5-cyclopropylpyridine-2-carboximidoyl]-6-(1-imino-3-methyliminopropan-2-yl)pyridin-3-amine
CID 123415365
6-[(2-methylpropan-2-yl)oxy]-4-(6-piperazin-1-ylpyrimidine-4-carboximidoyl)pyridin-3-amine
CID 176963190
4-amino-1-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]piperidine-4-carbaldehyde;N-methylmethanamine
CID 144529500
4-[6-(5-amino-2-pyridin-3-ylpyridine-4-carboximidoyl)-2-pyridinyl]-1,4-diazepan-2-one
CID 89412732
1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide
CID 123806803

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol (CID 123193138) is 1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol is [H]/N=C(\c1cccc(N2CCNCC2)n1)c1cc(C(/C=N/[H])/C=N/CC(C)(C)O)ncc1N.
What is the InChIKey of 1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol?
The InChIKey is JCGUELNDLUTGLU-AXVIJBKMSA-N. The full InChI is InChI=1S/C22H30N8O/c1-22(2,31)14-27-12-15(11-23)19-10-16(17(24)13-28-19)21(25)18-4-3-5-20(29-18)30-8-6-26-7-9-30/h3-5,10-13,15,23,25-26,31H,6-9,14,24H2,1-2H3/b23-11+,25-21-,27-12+.
What are the key properties of 1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol?
1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol has a molecular weight of 422.54 g/mol, XLogP of 1.46, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 123193138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).