iron(2+);N-(5-methyl-2-pyridinyl)-6-[6-[(5-methyl-2-pyridinyl)amino]-2-pyridinyl]pyridin-2-amine;diisothiocyanate

C24H20FeN8S2 — CID 139142538

IUPACiron(2+);N-(5-methyl-2-pyridinyl)-6-[6-[(5-methyl-2-pyridinyl)amino]-2-pyridinyl]pyridin-2-amine;diisothiocyanate
SMILESCc1ccc(Nc2cccc(-c3cccc(Nc4ccc(C)cn4)n3)n2)nc1.[Fe+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/C22H20N6.2CNS.Fe/c1-15-9-11-19(23-13-15)27-21-7-3-5-17(25-21)18-6-4-8-22(26-18)28-20-12-10-16(2)14-24-20;2*2-1-3;/h3-14H,1-2H3,(H,23,25,27)(H,24,26,28);;;/q;2*-1;+2
InChIKeyVRKBRWVFAHVZPM-UHFFFAOYSA-N
MW540.46 g/mol
LogP6.35
Rot. Bonds5

About iron(2+);N-(5-methyl-2-pyridinyl)-6-[6-[(5-methyl-2-pyridinyl)amino]-2-pyridinyl]pyridin-2-amine;diisothiocyanate

iron(2+);N-(5-methyl-2-pyridinyl)-6-[6-[(5-methyl-2-pyridinyl)amino]-2-pyridinyl]pyridin-2-amine;diisothiocyanate (PubChem CID 139142538) has the molecular formula C24H20FeN8S2 and a molecular weight of 540.46 g/mol. Its IUPAC name is iron(2+);N-(5-methyl-2-pyridinyl)-6-[6-[(5-methyl-2-pyridinyl)amino]-2-pyridinyl]pyridin-2-amine;diisothiocyanate.

Molecular Properties

Compound Nameiron(2+);N-(5-methyl-2-pyridinyl)-6-[6-[(5-methyl-2-pyridinyl)amino]-2-pyridinyl]pyridin-2-amine;diisothiocyanate
PubChem CID139142538
Molecular FormulaC24H20FeN8S2
Molecular Weight540.46 g/mol
Exact Mass540.06
IUPAC Nameiron(2+);N-(5-methyl-2-pyridinyl)-6-[6-[(5-methyl-2-pyridinyl)amino]-2-pyridinyl]pyridin-2-amine;diisothiocyanate
SMILESCc1ccc(Nc2cccc(-c3cccc(Nc4ccc(C)cn4)n3)n2)nc1.[Fe+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/C22H20N6.2CNS.Fe/c1-15-9-11-19(23-13-15)27-21-7-3-5-17(25-21)18-6-4-8-22(26-18)28-20-12-10-16(2)14-24-20;2*2-1-3;/h3-14H,1-2H3,(H,23,25,27)(H,24,26,28);;;/q;2*-1;+2
InChIKeyVRKBRWVFAHVZPM-UHFFFAOYSA-N
XLogP6.35
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexyl-(4-(1-piperazin-1-yl(2,6)naphthyridin-3-yl)pyridin-2-yl)amine
CID 25020250
2-Methyl-N~1~-[3-(Pyridin-4-Yl)-2,6-Naphthyridin-1-Yl]propane-1,2-Diamine
CID 24996161
Cyclohexyl-{4-[1-(4-methylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 25020308
N-methyl-N'-(3-pyridin-4-yl-2,6-naphthyridin-1-yl)ethane-1,2-diamine
CID 25113021
Cyclohexyl-{4-[1-(4-isobutylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 46899899
Cyclohexyl-{4-[1-((cis-3,5-dimethylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 46899903
Cyclohexyl-{4-[1-(4-cyclopropylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 46900067
1-Piperazin-1-yl-3-pyridin-4-yl[2,6]naphthyridine
CID 46901862
N-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide
CID 53257089
N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-3-ylpiperazine-1-carbothioamide
CID 53257136
(S)-N*1*-(3-Pyridin-4-yl-[2,6]naphthyridin-1-yl)-propane-1,2-diamine
CID 56643505
N-(4-methyl-2-pyridinyl)-6-(2-piperazin-1-yl-4-pyridinyl)pyridin-2-amine
CID 56949223

Frequently Asked Questions

What is the IUPAC name of iron(2+);N-(5-methyl-2-pyridinyl)-6-[6-[(5-methyl-2-pyridinyl)amino]-2-pyridinyl]pyridin-2-amine;diisothiocyanate?
The IUPAC name of iron(2+);N-(5-methyl-2-pyridinyl)-6-[6-[(5-methyl-2-pyridinyl)amino]-2-pyridinyl]pyridin-2-amine;diisothiocyanate (CID 139142538) is iron(2+);N-(5-methyl-2-pyridinyl)-6-[6-[(5-methyl-2-pyridinyl)amino]-2-pyridinyl]pyridin-2-amine;diisothiocyanate.
What is the SMILES notation for iron(2+);N-(5-methyl-2-pyridinyl)-6-[6-[(5-methyl-2-pyridinyl)amino]-2-pyridinyl]pyridin-2-amine;diisothiocyanate?
The canonical SMILES for iron(2+);N-(5-methyl-2-pyridinyl)-6-[6-[(5-methyl-2-pyridinyl)amino]-2-pyridinyl]pyridin-2-amine;diisothiocyanate is Cc1ccc(Nc2cccc(-c3cccc(Nc4ccc(C)cn4)n3)n2)nc1.[Fe+2].[N-]=C=S.[N-]=C=S.
What is the InChIKey of iron(2+);N-(5-methyl-2-pyridinyl)-6-[6-[(5-methyl-2-pyridinyl)amino]-2-pyridinyl]pyridin-2-amine;diisothiocyanate?
The InChIKey is VRKBRWVFAHVZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6.2CNS.Fe/c1-15-9-11-19(23-13-15)27-21-7-3-5-17(25-21)18-6-4-8-22(26-18)28-20-12-10-16(2)14-24-20;2*2-1-3;/h3-14H,1-2H3,(H,23,25,27)(H,24,26,28);;;/q;2*-1;+2.
What are the key properties of iron(2+);N-(5-methyl-2-pyridinyl)-6-[6-[(5-methyl-2-pyridinyl)amino]-2-pyridinyl]pyridin-2-amine;diisothiocyanate?
iron(2+);N-(5-methyl-2-pyridinyl)-6-[6-[(5-methyl-2-pyridinyl)amino]-2-pyridinyl]pyridin-2-amine;diisothiocyanate has a molecular weight of 540.46 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);N-(5-methyl-2-pyridinyl)-6-[6-[(5-methyl-2-pyridinyl)amino]-2-pyridinyl]pyridin-2-amine;diisothiocyanate is sourced from PubChem (CID 139142538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).