N-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dipropylpropane-1,3-diamine

C24H31ClN6 — CID 142130337

IUPACN-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dipropylpropane-1,3-diamine
SMILESCCCN(CCC)CCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C24H31ClN6/c1-3-10-31(11-4-2)12-6-9-28-22-13-19(15-26-16-22)23-17-27-18-24(30-23)29-21-8-5-7-20(25)14-21/h5,7-8,13-18,28H,3-4,6,9-12H2,1-2H3,(H,29,30)
InChIKeyOMQASZBZRJYCEE-UHFFFAOYSA-N
MW439.01 g/mol
LogP5.86
Rot. Bonds12

About N-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dipropylpropane-1,3-diamine

N-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dipropylpropane-1,3-diamine (PubChem CID 142130337) has the molecular formula C24H31ClN6 and a molecular weight of 439.01 g/mol. Its IUPAC name is N-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dipropylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dipropylpropane-1,3-diamine
PubChem CID142130337
Molecular FormulaC24H31ClN6
Molecular Weight439.01 g/mol
Exact Mass438.23
IUPAC NameN-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dipropylpropane-1,3-diamine
SMILESCCCN(CCC)CCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C24H31ClN6/c1-3-10-31(11-4-2)12-6-9-28-22-13-19(15-26-16-22)23-17-27-18-24(30-23)29-21-8-5-7-20(25)14-21/h5,7-8,13-18,28H,3-4,6,9-12H2,1-2H3,(H,29,30)
InChIKeyOMQASZBZRJYCEE-UHFFFAOYSA-N
XLogP5.86
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.01
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine
CID 5330369
N-(3-chlorophenyl)-6-(5-ethyl-3-pyridinyl)pyrazin-2-amine
CID 58774159
N-(3-chlorophenyl)-6-[5-(3-piperazin-1-ylpropylamino)-3-pyridinyl]pyrazin-2-amine
CID 5330378
2-N-(3-chlorophenyl)-6-N-propylpyrazine-2,6-diamine
CID 80760387
N-(3-chlorophenyl)-6-(2-methyl-4-pyridinyl)pyrazin-2-amine;N-(3-hydroxypropyl)formamide
CID 142130325
[4-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl] N,N-diethylcarbamate
CID 12986294
4-N-(3-chlorophenyl)-2-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887825
2-N-(3-chloro-4-fluorophenyl)-6-N-propylpyrazine-2,6-diamine
CID 80755290
N-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine
CID 11257563
6-(3-chloroanilino)-2-phenyl-N-propylpyrimidine-4-carboxamide
CID 112851418
5-(butylamino)-N-[2-(3-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 109224617
4-N-(3-chlorophenyl)-6-N,2-dipropylpyrimidine-4,6-diamine
CID 80938555

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dipropylpropane-1,3-diamine?
The IUPAC name of N-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dipropylpropane-1,3-diamine (CID 142130337) is N-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dipropylpropane-1,3-diamine.
What is the SMILES notation for N-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dipropylpropane-1,3-diamine?
The canonical SMILES for N-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dipropylpropane-1,3-diamine is CCCN(CCC)CCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1.
What is the InChIKey of N-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dipropylpropane-1,3-diamine?
The InChIKey is OMQASZBZRJYCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6/c1-3-10-31(11-4-2)12-6-9-28-22-13-19(15-26-16-22)23-17-27-18-24(30-23)29-21-8-5-7-20(25)14-21/h5,7-8,13-18,28H,3-4,6,9-12H2,1-2H3,(H,29,30).
What are the key properties of N-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dipropylpropane-1,3-diamine?
N-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dipropylpropane-1,3-diamine has a molecular weight of 439.01 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dipropylpropane-1,3-diamine is sourced from PubChem (CID 142130337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).