4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

C25H35ClFN5O2 — CID 66937158

IUPAC4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3cccc(NCC4(F)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H35ClFN5O2/c1-33-14-11-28-18-5-7-19(8-6-18)31-24-15-20(21(26)16-29-24)22-3-2-4-23(32-22)30-17-25(27)9-12-34-13-10-25/h2-4,15-16,18-19,28H,5-14,17H2,1H3,(H,29,31)(H,30,32)
InChIKeyLEYXDMKGAITPJF-UHFFFAOYSA-N
MW492.04 g/mol
LogP4.69
Rot. Bonds10

About 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 66937158) has the molecular formula C25H35ClFN5O2 and a molecular weight of 492.04 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
PubChem CID66937158
Molecular FormulaC25H35ClFN5O2
Molecular Weight492.04 g/mol
Exact Mass491.25
IUPAC Name4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3cccc(NCC4(F)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H35ClFN5O2/c1-33-14-11-28-18-5-7-19(8-6-18)31-24-15-20(21(26)16-29-24)22-3-2-4-23(32-22)30-17-25(27)9-12-34-13-10-25/h2-4,15-16,18-19,28H,5-14,17H2,1H3,(H,29,31)(H,30,32)
InChIKeyLEYXDMKGAITPJF-UHFFFAOYSA-N
XLogP4.69
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.04
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 66937158) is 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is COCCNC1CCC(Nc2cc(-c3cccc(NCC4(F)CCOCC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The InChIKey is LEYXDMKGAITPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClFN5O2/c1-33-14-11-28-18-5-7-19(8-6-18)31-24-15-20(21(26)16-29-24)22-3-2-4-23(32-22)30-17-25(27)9-12-34-13-10-25/h2-4,15-16,18-19,28H,5-14,17H2,1H3,(H,29,31)(H,30,32).
What are the key properties of 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 492.04 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 66937158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).