2-[[4-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol

C24H33Cl2N5O2 — CID 123854526

IUPAC2-[[4-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol
SMILESOCCNC1CCC(Nc2cc(-c3cc(NCC4CCOCC4)cnc3Cl)c(Cl)cn2)CC1
InChIInChI=1S/C24H33Cl2N5O2/c25-22-15-29-23(31-18-3-1-17(2-4-18)27-7-8-32)12-20(22)21-11-19(14-30-24(21)26)28-13-16-5-9-33-10-6-16/h11-12,14-18,27-28,32H,1-10,13H2,(H,29,31)
InChIKeyNSXZWICIQBWUOU-UHFFFAOYSA-N
MW494.47 g/mol
LogP4.59
Rot. Bonds9

About 2-[[4-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol

2-[[4-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol (PubChem CID 123854526) has the molecular formula C24H33Cl2N5O2 and a molecular weight of 494.47 g/mol. Its IUPAC name is 2-[[4-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol
PubChem CID123854526
Molecular FormulaC24H33Cl2N5O2
Molecular Weight494.47 g/mol
Exact Mass493.20
IUPAC Name2-[[4-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol
SMILESOCCNC1CCC(Nc2cc(-c3cc(NCC4CCOCC4)cnc3Cl)c(Cl)cn2)CC1
InChIInChI=1S/C24H33Cl2N5O2/c25-22-15-29-23(31-18-3-1-17(2-4-18)27-7-8-32)12-20(22)21-11-19(14-30-24(21)26)28-13-16-5-9-33-10-6-16/h11-12,14-18,27-28,32H,1-10,13H2,(H,29,31)
InChIKeyNSXZWICIQBWUOU-UHFFFAOYSA-N
XLogP4.59
TPSA91.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 2-[[4-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol?
The IUPAC name of 2-[[4-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol (CID 123854526) is 2-[[4-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol.
What is the SMILES notation for 2-[[4-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol?
The canonical SMILES for 2-[[4-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol is OCCNC1CCC(Nc2cc(-c3cc(NCC4CCOCC4)cnc3Cl)c(Cl)cn2)CC1.
What is the InChIKey of 2-[[4-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol?
The InChIKey is NSXZWICIQBWUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33Cl2N5O2/c25-22-15-29-23(31-18-3-1-17(2-4-18)27-7-8-32)12-20(22)21-11-19(14-30-24(21)26)28-13-16-5-9-33-10-6-16/h11-12,14-18,27-28,32H,1-10,13H2,(H,29,31).
What are the key properties of 2-[[4-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol?
2-[[4-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol has a molecular weight of 494.47 g/mol, XLogP of 4.59, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol is sourced from PubChem (CID 123854526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).