4-[2-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrazol-1-yl]ethyl]morpholine

C20H20ClFN8O — CID 162097448

IUPAC4-[2-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrazol-1-yl]ethyl]morpholine
SMILESFc1cc(-n2nnc3cnc(Cc4cnn(CCN5CCOCC5)c4)nc32)ccc1Cl
InChIInChI=1S/C20H20ClFN8O/c21-16-2-1-15(10-17(16)22)30-20-18(26-27-30)12-23-19(25-20)9-14-11-24-29(13-14)4-3-28-5-7-31-8-6-28/h1-2,10-13H,3-9H2
InChIKeyZELBDQXIPFALEI-UHFFFAOYSA-N
MW442.89 g/mol
LogP2.12
Rot. Bonds6

About 4-[2-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrazol-1-yl]ethyl]morpholine

4-[2-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrazol-1-yl]ethyl]morpholine (PubChem CID 162097448) has the molecular formula C20H20ClFN8O and a molecular weight of 442.89 g/mol. Its IUPAC name is 4-[2-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrazol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrazol-1-yl]ethyl]morpholine
PubChem CID162097448
Molecular FormulaC20H20ClFN8O
Molecular Weight442.89 g/mol
Exact Mass442.14
IUPAC Name4-[2-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrazol-1-yl]ethyl]morpholine
SMILESFc1cc(-n2nnc3cnc(Cc4cnn(CCN5CCOCC5)c4)nc32)ccc1Cl
InChIInChI=1S/C20H20ClFN8O/c21-16-2-1-15(10-17(16)22)30-20-18(26-27-30)12-23-19(25-20)9-14-11-24-29(13-14)4-3-28-5-7-31-8-6-28/h1-2,10-13H,3-9H2
InChIKeyZELBDQXIPFALEI-UHFFFAOYSA-N
XLogP2.12
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.89
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[2-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrazol-1-yl]ethyl]morpholine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrazol-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrazol-1-yl]ethyl]morpholine (CID 162097448) is 4-[2-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrazol-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrazol-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrazol-1-yl]ethyl]morpholine is Fc1cc(-n2nnc3cnc(Cc4cnn(CCN5CCOCC5)c4)nc32)ccc1Cl.
What is the InChIKey of 4-[2-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrazol-1-yl]ethyl]morpholine?
The InChIKey is ZELBDQXIPFALEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN8O/c21-16-2-1-15(10-17(16)22)30-20-18(26-27-30)12-23-19(25-20)9-14-11-24-29(13-14)4-3-28-5-7-31-8-6-28/h1-2,10-13H,3-9H2.
What are the key properties of 4-[2-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrazol-1-yl]ethyl]morpholine?
4-[2-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrazol-1-yl]ethyl]morpholine has a molecular weight of 442.89 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 162097448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).