4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

C26H31ClFN5O — CID 50906615

IUPAC4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C26H31ClFN5O/c1-34-13-12-29-20-8-10-21(11-9-20)32-26-15-22(23(27)17-31-26)24-6-3-7-25(33-24)30-16-18-4-2-5-19(28)14-18/h2-7,14-15,17,20-21,29H,8-13,16H2,1H3,(H,30,33)(H,31,32)
InChIKeyRYNSPDQMLLMRGE-UHFFFAOYSA-N
MW484.02 g/mol
LogP5.51
Rot. Bonds10

About 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 50906615) has the molecular formula C26H31ClFN5O and a molecular weight of 484.02 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
PubChem CID50906615
Molecular FormulaC26H31ClFN5O
Molecular Weight484.02 g/mol
Exact Mass483.22
IUPAC Name4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C26H31ClFN5O/c1-34-13-12-29-20-8-10-21(11-9-20)32-26-15-22(23(27)17-31-26)24-6-3-7-25(33-24)30-16-18-4-2-5-19(28)14-18/h2-7,14-15,17,20-21,29H,8-13,16H2,1H3,(H,30,33)(H,31,32)
InChIKeyRYNSPDQMLLMRGE-UHFFFAOYSA-N
XLogP5.51
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
Bisanilinopyrimidine, 9k
CID 70702158
4-(4-(1-Amino-1-Methylethyl)Phenyl)-5-Chloro-N-(4-(2-Morpholin-4-Ylethyl)Phenyl)Pyrimidin-2-Amine
CID 447622
Pyrazine-Pyridine Biheteroaryl 38
CID 5330368
Pyrazine-Pyridine Biheteroaryl 52
CID 5330380
Pyrazine-Pyridine Biheteroaryl 70
CID 5330394
Cdk9-IN-2
CID 49855228
Cdk9-IN-6
CID 68276369
(1r)-N~2~-[5-Chloro-2-(5-Chloropyridin-2-Yl)-6-Methylpyrimidin-4-Yl]-1-Phenyl-N~1~-(4-Phenylbutyl)ethane-1,2-Diamine
CID 71602590
5-(4-Chlorophenyl)-6-{6-[(2-methoxyethyl)methylamino]pyridin-3-ylethynyl}pyrimidin-4-ylamine
CID 44423525
3-chloro-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyridin-2-amine
CID 2535882
N-(3-chlorophenyl)-4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-amine
CID 19689599

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 50906615) is 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is COCCNC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The InChIKey is RYNSPDQMLLMRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O/c1-34-13-12-29-20-8-10-21(11-9-20)32-26-15-22(23(27)17-31-26)24-6-3-7-25(33-24)30-16-18-4-2-5-19(28)14-18/h2-7,14-15,17,20-21,29H,8-13,16H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 484.02 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 50906615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).