2-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol

C25H29ClFN5O — CID 50907647

IUPAC2-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol
SMILESOCCNC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H29ClFN5O/c26-22-16-30-25(31-20-9-7-19(8-10-20)28-11-12-33)14-21(22)23-5-2-6-24(32-23)29-15-17-3-1-4-18(27)13-17/h1-6,13-14,16,19-20,28,33H,7-12,15H2,(H,29,32)(H,30,31)
InChIKeyQYAZVWLXYISNJV-UHFFFAOYSA-N
MW469.99 g/mol
LogP4.85
Rot. Bonds9

About 2-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol

2-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol (PubChem CID 50907647) has the molecular formula C25H29ClFN5O and a molecular weight of 469.99 g/mol. Its IUPAC name is 2-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol
PubChem CID50907647
Molecular FormulaC25H29ClFN5O
Molecular Weight469.99 g/mol
Exact Mass469.20
IUPAC Name2-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol
SMILESOCCNC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H29ClFN5O/c26-22-16-30-25(31-20-9-7-19(8-10-20)28-11-12-33)14-21(22)23-5-2-6-24(32-23)29-15-17-3-1-4-18(27)13-17/h1-6,13-14,16,19-20,28,33H,7-12,15H2,(H,29,32)(H,30,31)
InChIKeyQYAZVWLXYISNJV-UHFFFAOYSA-N
XLogP4.85
TPSA82.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol?
The IUPAC name of 2-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol (CID 50907647) is 2-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol.
What is the SMILES notation for 2-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol?
The canonical SMILES for 2-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol is OCCNC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 2-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol?
The InChIKey is QYAZVWLXYISNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O/c26-22-16-30-25(31-20-9-7-19(8-10-20)28-11-12-33)14-21(22)23-5-2-6-24(32-23)29-15-17-3-1-4-18(27)13-17/h1-6,13-14,16,19-20,28,33H,7-12,15H2,(H,29,32)(H,30,31).
What are the key properties of 2-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol?
2-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol has a molecular weight of 469.99 g/mol, XLogP of 4.85, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol is sourced from PubChem (CID 50907647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).