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

C22H24ClFN6 — CID 50908322

IUPAC4-N-[5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3cccc(NCc4cncc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C22H24ClFN6/c23-19-13-28-22(29-17-6-4-16(25)5-7-17)9-18(19)20-2-1-3-21(30-20)27-11-14-8-15(24)12-26-10-14/h1-3,8-10,12-13,16-17H,4-7,11,25H2,(H,27,30)(H,28,29)
InChIKeyGFNQXNXLUNXRQL-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.62
Rot. Bonds6

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

4-N-[5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 50908322) has the molecular formula C22H24ClFN6 and a molecular weight of 426.93 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID50908322
Molecular FormulaC22H24ClFN6
Molecular Weight426.93 g/mol
Exact Mass426.17
IUPAC Name4-N-[5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3cccc(NCc4cncc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C22H24ClFN6/c23-19-13-28-22(29-17-6-4-16(25)5-7-17)9-18(19)20-2-1-3-21(30-20)27-11-14-8-15(24)12-26-10-14/h1-3,8-10,12-13,16-17H,4-7,11,25H2,(H,27,30)(H,28,29)
InChIKeyGFNQXNXLUNXRQL-UHFFFAOYSA-N
XLogP4.62
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Pyrazine-Pyridine Biheteroaryl 20
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Pyrazine-Pyridine Biheteroaryl 28
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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 50908322) is 4-N-[5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(Nc2cc(-c3cccc(NCc4cncc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is GFNQXNXLUNXRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6/c23-19-13-28-22(29-17-6-4-16(25)5-7-17)9-18(19)20-2-1-3-21(30-20)27-11-14-8-15(24)12-26-10-14/h1-3,8-10,12-13,16-17H,4-7,11,25H2,(H,27,30)(H,28,29).
What are the key properties of 4-N-[5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 426.93 g/mol, XLogP of 4.62, 6 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-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 50908322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).