1-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine

C26H37Cl2N5O2 — CID 86704059

IUPAC1-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine
SMILESCOCCN(C)C1CCC(Nc2cc(-c3cc(NCC4CCOCC4)cnc3Cl)c(Cl)cn2)CC1
InChIInChI=1S/C26H37Cl2N5O2/c1-33(9-12-34-2)21-5-3-19(4-6-21)32-25-14-22(24(27)17-30-25)23-13-20(16-31-26(23)28)29-15-18-7-10-35-11-8-18/h13-14,16-19,21,29H,3-12,15H2,1-2H3,(H,30,32)
InChIKeyUVQZBCNYNNOENG-UHFFFAOYSA-N
MW522.52 g/mol
LogP5.59
Rot. Bonds10

About 1-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine

1-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine (PubChem CID 86704059) has the molecular formula C26H37Cl2N5O2 and a molecular weight of 522.52 g/mol. Its IUPAC name is 1-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine
PubChem CID86704059
Molecular FormulaC26H37Cl2N5O2
Molecular Weight522.52 g/mol
Exact Mass521.23
IUPAC Name1-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine
SMILESCOCCN(C)C1CCC(Nc2cc(-c3cc(NCC4CCOCC4)cnc3Cl)c(Cl)cn2)CC1
InChIInChI=1S/C26H37Cl2N5O2/c1-33(9-12-34-2)21-5-3-19(4-6-21)32-25-14-22(24(27)17-30-25)23-13-20(16-31-26(23)28)29-15-18-7-10-35-11-8-18/h13-14,16-19,21,29H,3-12,15H2,1-2H3,(H,30,32)
InChIKeyUVQZBCNYNNOENG-UHFFFAOYSA-N
XLogP5.59
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-(((5'-chloro-2'-(((1R,4r)-4-(((R)-1-methoxypropan-2-yl)amino)cyclohexyl)amino)-[2,4'-bipyridin]-6-yl)amino)methyl)tetrahydro-2H-pyran-4-carbonitrile
CID 66937006
Pyrazine-Pyridine Biheteroaryl 52
CID 5330380
Pyrazine-Pyridine Biheteroaryl 54
CID 5330382
Cdk9-IN-6
CID 68276369
(2R)-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]morpholine-2-carboxamide
CID 60142176
2-[[5-Chloro-4-[5-[(3-fluorophenyl)methylamino]-3-pyridinyl]-2-pyridinyl]amino]ethanol
CID 134148638
5-chloro-4-N-(2-methylphenyl)-2-N-(5-morpholin-4-yl-2-pyridinyl)pyrimidine-2,4-diamine
CID 156009866
4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 50905090
4-N-[5-chloro-4-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50905091
4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine
CID 50905093
1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine
CID 50905094
4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine
CID 50905321

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine (CID 86704059) is 1-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine is COCCN(C)C1CCC(Nc2cc(-c3cc(NCC4CCOCC4)cnc3Cl)c(Cl)cn2)CC1.
What is the InChIKey of 1-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine?
The InChIKey is UVQZBCNYNNOENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37Cl2N5O2/c1-33(9-12-34-2)21-5-3-19(4-6-21)32-25-14-22(24(27)17-30-25)23-13-20(16-31-26(23)28)29-15-18-7-10-35-11-8-18/h13-14,16-19,21,29H,3-12,15H2,1-2H3,(H,30,32).
What are the key properties of 1-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine?
1-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine has a molecular weight of 522.52 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 86704059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).