6-chloro-2-methyl-3-nitropyridine;6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine;methane;2-methyl-6-morpholin-4-ylpyridin-3-amine

C38H52ClN13O4 — CID 158434129

IUPAC6-chloro-2-methyl-3-nitropyridine;6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine;methane;2-methyl-6-morpholin-4-ylpyridin-3-amine
SMILESC.Cc1nc(Cl)ccc1[N+](=O)[O-].Cc1nc(N2CCOCC2)ccc1N.Cc1nc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C21H28N8O.C10H15N3O.C6H5ClN2O2.CH4/c1-14-16(7-8-17(24-14)29-9-11-30-12-10-29)26-21-27-19-18(22-13-23-19)20(28-21)25-15-5-3-2-4-6-15;1-8-9(11)2-3-10(12-8)13-4-6-14-7-5-13;1-4-5(9(10)11)2-3-6(7)8-4;/h7-8,13,15H,2-6,9-12H2,1H3,(H3,22,23,25,26,27,28);2-3H,4-7,11H2,1H3;2-3H,1H3;1H4
InChIKeyIMRGXWVZNJAHNK-UHFFFAOYSA-N
MW790.37 g/mol
LogP6.78
Rot. Bonds7

About 6-chloro-2-methyl-3-nitropyridine;6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine;methane;2-methyl-6-morpholin-4-ylpyridin-3-amine

6-chloro-2-methyl-3-nitropyridine;6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine;methane;2-methyl-6-morpholin-4-ylpyridin-3-amine (PubChem CID 158434129) has the molecular formula C38H52ClN13O4 and a molecular weight of 790.37 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-nitropyridine;6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine;methane;2-methyl-6-morpholin-4-ylpyridin-3-amine.

Molecular Properties

Compound Name6-chloro-2-methyl-3-nitropyridine;6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine;methane;2-methyl-6-morpholin-4-ylpyridin-3-amine
PubChem CID158434129
Molecular FormulaC38H52ClN13O4
Molecular Weight790.37 g/mol
Exact Mass789.40
IUPAC Name6-chloro-2-methyl-3-nitropyridine;6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine;methane;2-methyl-6-morpholin-4-ylpyridin-3-amine
SMILESC.Cc1nc(Cl)ccc1[N+](=O)[O-].Cc1nc(N2CCOCC2)ccc1N.Cc1nc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C21H28N8O.C10H15N3O.C6H5ClN2O2.CH4/c1-14-16(7-8-17(24-14)29-9-11-30-12-10-29)26-21-27-19-18(22-13-23-19)20(28-21)25-15-5-3-2-4-6-15;1-8-9(11)2-3-10(12-8)13-4-6-14-7-5-13;1-4-5(9(10)11)2-3-6(7)8-4;/h7-8,13,15H,2-6,9-12H2,1H3,(H3,22,23,25,26,27,28);2-3H,4-7,11H2,1H3;2-3H,1H3;1H4
InChIKeyIMRGXWVZNJAHNK-UHFFFAOYSA-N
XLogP6.78
TPSA211.29 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.37
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-chloro-2-methyl-3-nitropyridine;6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine;methane;2-methyl-6-morpholin-4-ylpyridin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine
CID 45100456
N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-[(3-morpholino-2-pyridyl)methyl]butane-1,4-diamine
CID 86577220
N-(4-morpholin-4-ylphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-7H-purin-6-amine
CID 117079500
6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine
CID 46926825
6-N-cyclohexyl-2-N-[2-methyl-6-(4-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]-7H-purine-2,6-diamine
CID 46926827
6-N-[2-[[7-chloro-2-(morpholin-4-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 59313100
6-N-cyclohexyl-2-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]-7H-purine-2,6-diamine
CID 68751584
6-N-cyclohexyl-2-N-[2-methyl-6-(3-morpholin-4-ylpropyl)-3-pyridinyl]-7H-purine-2,6-diamine
CID 68753310
6-N-cyclohexyl-2-N-[2-methyl-6-(2-morpholin-4-ylethyl)-3-pyridinyl]-7H-purine-2,6-diamine
CID 68754778
6-N-cyclohexyl-2-N-[2-methyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-7H-purine-2,6-diamine
CID 69264601
N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-chloro-2-(morpholin-4-ylmethyl)imidazo[1,2-c]pyrimidin-5-amine
CID 157935533
2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine;2,4-dichloro-3-nitroquinoline;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinoline-2,4-diamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoline-2,3,4-triamine;N,N-dimethylbutan-1-amine;N'-[2-(ethoxymethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazo[4,5-c]quinolin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;2-(4-methylpiperazin-1-yl)ethanamine
CID 158076904

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-nitropyridine;6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine;methane;2-methyl-6-morpholin-4-ylpyridin-3-amine?
The IUPAC name of 6-chloro-2-methyl-3-nitropyridine;6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine;methane;2-methyl-6-morpholin-4-ylpyridin-3-amine (CID 158434129) is 6-chloro-2-methyl-3-nitropyridine;6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine;methane;2-methyl-6-morpholin-4-ylpyridin-3-amine.
What is the SMILES notation for 6-chloro-2-methyl-3-nitropyridine;6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine;methane;2-methyl-6-morpholin-4-ylpyridin-3-amine?
The canonical SMILES for 6-chloro-2-methyl-3-nitropyridine;6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine;methane;2-methyl-6-morpholin-4-ylpyridin-3-amine is C.Cc1nc(Cl)ccc1[N+](=O)[O-].Cc1nc(N2CCOCC2)ccc1N.Cc1nc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of 6-chloro-2-methyl-3-nitropyridine;6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine;methane;2-methyl-6-morpholin-4-ylpyridin-3-amine?
The InChIKey is IMRGXWVZNJAHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O.C10H15N3O.C6H5ClN2O2.CH4/c1-14-16(7-8-17(24-14)29-9-11-30-12-10-29)26-21-27-19-18(22-13-23-19)20(28-21)25-15-5-3-2-4-6-15;1-8-9(11)2-3-10(12-8)13-4-6-14-7-5-13;1-4-5(9(10)11)2-3-6(7)8-4;/h7-8,13,15H,2-6,9-12H2,1H3,(H3,22,23,25,26,27,28);2-3H,4-7,11H2,1H3;2-3H,1H3;1H4.
What are the key properties of 6-chloro-2-methyl-3-nitropyridine;6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine;methane;2-methyl-6-morpholin-4-ylpyridin-3-amine?
6-chloro-2-methyl-3-nitropyridine;6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine;methane;2-methyl-6-morpholin-4-ylpyridin-3-amine has a molecular weight of 790.37 g/mol, XLogP of 6.78, 7 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-nitropyridine;6-N-cyclohexyl-2-N-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-7H-purine-2,6-diamine;methane;2-methyl-6-morpholin-4-ylpyridin-3-amine is sourced from PubChem (CID 158434129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).