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

C24H33Cl2N5O — CID 123771166

IUPAC4-N-[5-chloro-4-[2-chloro-4-ethyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCCc1c(NCC2CCOCC2)cnc(Cl)c1-c1cc(NC2CCC(N)CC2)ncc1Cl
InChIInChI=1S/C24H33Cl2N5O/c1-2-18-21(28-12-15-7-9-32-10-8-15)14-30-24(26)23(18)19-11-22(29-13-20(19)25)31-17-5-3-16(27)4-6-17/h11,13-17,28H,2-10,12,27H2,1H3,(H,29,31)
InChIKeyXDKLIQNYCAUSIL-UHFFFAOYSA-N
MW478.47 g/mol
LogP5.53
Rot. Bonds7

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

4-N-[5-chloro-4-[2-chloro-4-ethyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 123771166) has the molecular formula C24H33Cl2N5O and a molecular weight of 478.47 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[2-chloro-4-ethyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[2-chloro-4-ethyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID123771166
Molecular FormulaC24H33Cl2N5O
Molecular Weight478.47 g/mol
Exact Mass477.21
IUPAC Name4-N-[5-chloro-4-[2-chloro-4-ethyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCCc1c(NCC2CCOCC2)cnc(Cl)c1-c1cc(NC2CCC(N)CC2)ncc1Cl
InChIInChI=1S/C24H33Cl2N5O/c1-2-18-21(28-12-15-7-9-32-10-8-15)14-30-24(26)23(18)19-11-22(29-13-20(19)25)31-17-5-3-16(27)4-6-17/h11,13-17,28H,2-10,12,27H2,1H3,(H,29,31)
InChIKeyXDKLIQNYCAUSIL-UHFFFAOYSA-N
XLogP5.53
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[2-chloro-4-ethyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[2-chloro-4-ethyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 123771166) is 4-N-[5-chloro-4-[2-chloro-4-ethyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[2-chloro-4-ethyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[2-chloro-4-ethyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is CCc1c(NCC2CCOCC2)cnc(Cl)c1-c1cc(NC2CCC(N)CC2)ncc1Cl.
What is the InChIKey of 4-N-[5-chloro-4-[2-chloro-4-ethyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is XDKLIQNYCAUSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33Cl2N5O/c1-2-18-21(28-12-15-7-9-32-10-8-15)14-30-24(26)23(18)19-11-22(29-13-20(19)25)31-17-5-3-16(27)4-6-17/h11,13-17,28H,2-10,12,27H2,1H3,(H,29,31).
What are the key properties of 4-N-[5-chloro-4-[2-chloro-4-ethyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[2-chloro-4-ethyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 478.47 g/mol, XLogP of 5.53, 7 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-[2-chloro-4-ethyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 123771166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).