2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine

C13H13ClF2N6O — CID 25026494

IUPAC2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
SMILESNc1nc(OC2CCN(c3ncnc(Cl)c3F)CC2)ncc1F
InChIInChI=1S/C13H13ClF2N6O/c14-10-9(16)12(20-6-19-10)22-3-1-7(2-4-22)23-13-18-5-8(15)11(17)21-13/h5-7H,1-4H2,(H2,17,18,21)
InChIKeyAHYZZAQGGWMUEY-UHFFFAOYSA-N
MW342.74 g/mol
LogP1.83
Rot. Bonds3

About 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine

2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine (PubChem CID 25026494) has the molecular formula C13H13ClF2N6O and a molecular weight of 342.74 g/mol. Its IUPAC name is 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
PubChem CID25026494
Molecular FormulaC13H13ClF2N6O
Molecular Weight342.74 g/mol
Exact Mass342.08
IUPAC Name2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
SMILESNc1nc(OC2CCN(c3ncnc(Cl)c3F)CC2)ncc1F
InChIInChI=1S/C13H13ClF2N6O/c14-10-9(16)12(20-6-19-10)22-3-1-7(2-4-22)23-13-18-5-8(15)11(17)21-13/h5-7H,1-4H2,(H2,17,18,21)
InChIKeyAHYZZAQGGWMUEY-UHFFFAOYSA-N
XLogP1.83
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine (CID 25026494) is 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine is Nc1nc(OC2CCN(c3ncnc(Cl)c3F)CC2)ncc1F.
What is the InChIKey of 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The InChIKey is AHYZZAQGGWMUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N6O/c14-10-9(16)12(20-6-19-10)22-3-1-7(2-4-22)23-13-18-5-8(15)11(17)21-13/h5-7H,1-4H2,(H2,17,18,21).
What are the key properties of 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine has a molecular weight of 342.74 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 25026494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).