2-(2-chloro-9-ethylpurin-8-yl)-4-[[4-(3-fluoroazetidin-1-yl)piperidin-1-yl]methyl]morpholine

C20H29ClFN7O — CID 123406133

IUPAC2-(2-chloro-9-ethylpurin-8-yl)-4-[[4-(3-fluoroazetidin-1-yl)piperidin-1-yl]methyl]morpholine
SMILESCCn1c(C2CN(CN3CCC(N4CC(F)C4)CC3)CCO2)nc2cnc(Cl)nc21
InChIInChI=1S/C20H29ClFN7O/c1-2-29-18-16(9-23-20(21)25-18)24-19(29)17-12-27(7-8-30-17)13-26-5-3-15(4-6-26)28-10-14(22)11-28/h9,14-15,17H,2-8,10-13H2,1H3
InChIKeyXTFBZRKZRWQBFG-UHFFFAOYSA-N
MW437.95 g/mol
LogP1.95
Rot. Bonds5

About 2-(2-chloro-9-ethylpurin-8-yl)-4-[[4-(3-fluoroazetidin-1-yl)piperidin-1-yl]methyl]morpholine

2-(2-chloro-9-ethylpurin-8-yl)-4-[[4-(3-fluoroazetidin-1-yl)piperidin-1-yl]methyl]morpholine (PubChem CID 123406133) has the molecular formula C20H29ClFN7O and a molecular weight of 437.95 g/mol. Its IUPAC name is 2-(2-chloro-9-ethylpurin-8-yl)-4-[[4-(3-fluoroazetidin-1-yl)piperidin-1-yl]methyl]morpholine.

Molecular Properties

Compound Name2-(2-chloro-9-ethylpurin-8-yl)-4-[[4-(3-fluoroazetidin-1-yl)piperidin-1-yl]methyl]morpholine
PubChem CID123406133
Molecular FormulaC20H29ClFN7O
Molecular Weight437.95 g/mol
Exact Mass437.21
IUPAC Name2-(2-chloro-9-ethylpurin-8-yl)-4-[[4-(3-fluoroazetidin-1-yl)piperidin-1-yl]methyl]morpholine
SMILESCCn1c(C2CN(CN3CCC(N4CC(F)C4)CC3)CCO2)nc2cnc(Cl)nc21
InChIInChI=1S/C20H29ClFN7O/c1-2-29-18-16(9-23-20(21)25-18)24-19(29)17-12-27(7-8-30-17)13-26-5-3-15(4-6-26)28-10-14(22)11-28/h9,14-15,17H,2-8,10-13H2,1H3
InChIKeyXTFBZRKZRWQBFG-UHFFFAOYSA-N
XLogP1.95
TPSA62.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-9-ethylpurin-8-yl)-4-[[4-(3-fluoroazetidin-1-yl)piperidin-1-yl]methyl]morpholine?
The IUPAC name of 2-(2-chloro-9-ethylpurin-8-yl)-4-[[4-(3-fluoroazetidin-1-yl)piperidin-1-yl]methyl]morpholine (CID 123406133) is 2-(2-chloro-9-ethylpurin-8-yl)-4-[[4-(3-fluoroazetidin-1-yl)piperidin-1-yl]methyl]morpholine.
What is the SMILES notation for 2-(2-chloro-9-ethylpurin-8-yl)-4-[[4-(3-fluoroazetidin-1-yl)piperidin-1-yl]methyl]morpholine?
The canonical SMILES for 2-(2-chloro-9-ethylpurin-8-yl)-4-[[4-(3-fluoroazetidin-1-yl)piperidin-1-yl]methyl]morpholine is CCn1c(C2CN(CN3CCC(N4CC(F)C4)CC3)CCO2)nc2cnc(Cl)nc21.
What is the InChIKey of 2-(2-chloro-9-ethylpurin-8-yl)-4-[[4-(3-fluoroazetidin-1-yl)piperidin-1-yl]methyl]morpholine?
The InChIKey is XTFBZRKZRWQBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFN7O/c1-2-29-18-16(9-23-20(21)25-18)24-19(29)17-12-27(7-8-30-17)13-26-5-3-15(4-6-26)28-10-14(22)11-28/h9,14-15,17H,2-8,10-13H2,1H3.
What are the key properties of 2-(2-chloro-9-ethylpurin-8-yl)-4-[[4-(3-fluoroazetidin-1-yl)piperidin-1-yl]methyl]morpholine?
2-(2-chloro-9-ethylpurin-8-yl)-4-[[4-(3-fluoroazetidin-1-yl)piperidin-1-yl]methyl]morpholine has a molecular weight of 437.95 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-9-ethylpurin-8-yl)-4-[[4-(3-fluoroazetidin-1-yl)piperidin-1-yl]methyl]morpholine is sourced from PubChem (CID 123406133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).