N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-ylpyridin-4-amine

C26H30ClFN6 — CID 58229717

IUPACN-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-ylpyridin-4-amine
SMILESFc1ccc(Nc2cc(-c3ccnc(NC4CCCCC4)c3)nc(N3CCNCC3)c2)cc1Cl
InChIInChI=1S/C26H30ClFN6/c27-22-15-20(6-7-23(22)28)31-21-16-24(33-26(17-21)34-12-10-29-11-13-34)18-8-9-30-25(14-18)32-19-4-2-1-3-5-19/h6-9,14-17,19,29H,1-5,10-13H2,(H,30,32)(H,31,33)
InChIKeyCJEQZDNYIMYJRB-UHFFFAOYSA-N
MW481.02 g/mol
LogP5.83
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-ylpyridin-4-amine

N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-ylpyridin-4-amine (PubChem CID 58229717) has the molecular formula C26H30ClFN6 and a molecular weight of 481.02 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-ylpyridin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-ylpyridin-4-amine
PubChem CID58229717
Molecular FormulaC26H30ClFN6
Molecular Weight481.02 g/mol
Exact Mass480.22
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-ylpyridin-4-amine
SMILESFc1ccc(Nc2cc(-c3ccnc(NC4CCCCC4)c3)nc(N3CCNCC3)c2)cc1Cl
InChIInChI=1S/C26H30ClFN6/c27-22-15-20(6-7-23(22)28)31-21-16-24(33-26(17-21)34-12-10-29-11-13-34)18-8-9-30-25(14-18)32-19-4-2-1-3-5-19/h6-9,14-17,19,29H,1-5,10-13H2,(H,30,32)(H,31,33)
InChIKeyCJEQZDNYIMYJRB-UHFFFAOYSA-N
XLogP5.83
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-ylpyridin-4-amine 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 N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-ylpyridin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-ylpyridin-4-amine (CID 58229717) is N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-ylpyridin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-ylpyridin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-ylpyridin-4-amine is Fc1ccc(Nc2cc(-c3ccnc(NC4CCCCC4)c3)nc(N3CCNCC3)c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-ylpyridin-4-amine?
The InChIKey is CJEQZDNYIMYJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6/c27-22-15-20(6-7-23(22)28)31-21-16-24(33-26(17-21)34-12-10-29-11-13-34)18-8-9-30-25(14-18)32-19-4-2-1-3-5-19/h6-9,14-17,19,29H,1-5,10-13H2,(H,30,32)(H,31,33).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-ylpyridin-4-amine?
N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-ylpyridin-4-amine has a molecular weight of 481.02 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-ylpyridin-4-amine is sourced from PubChem (CID 58229717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).