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

C27H33ClFN5O — CID 50906617

IUPAC1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine
SMILESCOCCN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C27H33ClFN5O/c1-34(13-14-35-2)22-11-9-21(10-12-22)32-27-16-23(24(28)18-31-27)25-7-4-8-26(33-25)30-17-19-5-3-6-20(29)15-19/h3-8,15-16,18,21-22H,9-14,17H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyHVANNVBNCHMPFL-UHFFFAOYSA-N
MW498.05 g/mol
LogP5.85
Rot. Bonds10

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

1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine (PubChem CID 50906617) has the molecular formula C27H33ClFN5O and a molecular weight of 498.05 g/mol. Its IUPAC name is 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine
PubChem CID50906617
Molecular FormulaC27H33ClFN5O
Molecular Weight498.05 g/mol
Exact Mass497.24
IUPAC Name1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine
SMILESCOCCN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C27H33ClFN5O/c1-34(13-14-35-2)22-11-9-21(10-12-22)32-27-16-23(24(28)18-31-27)25-7-4-8-26(33-25)30-17-19-5-3-6-20(29)15-19/h3-8,15-16,18,21-22H,9-14,17H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyHVANNVBNCHMPFL-UHFFFAOYSA-N
XLogP5.85
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.05
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine (CID 50906617) is 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine is COCCN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine?
The InChIKey is HVANNVBNCHMPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN5O/c1-34(13-14-35-2)22-11-9-21(10-12-22)32-27-16-23(24(28)18-31-27)25-7-4-8-26(33-25)30-17-19-5-3-6-20(29)15-19/h3-8,15-16,18,21-22H,9-14,17H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine?
1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine has a molecular weight of 498.05 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 50906617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).