N-(2-methoxyethyl)-N-methyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine

C21H28F3N7O2 — CID 175655507

IUPACN-(2-methoxyethyl)-N-methyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine
SMILESCOCCN(C)c1nc(C2CCN(Cc3cc(C)on3)CC2)nc2c1ncn2CC(F)(F)F
InChIInChI=1S/C21H28F3N7O2/c1-14-10-16(28-33-14)11-30-6-4-15(5-7-30)18-26-19(29(2)8-9-32-3)17-20(27-18)31(13-25-17)12-21(22,23)24/h10,13,15H,4-9,11-12H2,1-3H3
InChIKeyFGQOMRHNJUFPCC-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.15
Rot. Bonds8

About N-(2-methoxyethyl)-N-methyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine

N-(2-methoxyethyl)-N-methyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine (PubChem CID 175655507) has the molecular formula C21H28F3N7O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-methyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-methyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine
PubChem CID175655507
Molecular FormulaC21H28F3N7O2
Molecular Weight467.50 g/mol
Exact Mass467.23
IUPAC NameN-(2-methoxyethyl)-N-methyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine
SMILESCOCCN(C)c1nc(C2CCN(Cc3cc(C)on3)CC2)nc2c1ncn2CC(F)(F)F
InChIInChI=1S/C21H28F3N7O2/c1-14-10-16(28-33-14)11-30-6-4-15(5-7-30)18-26-19(29(2)8-9-32-3)17-20(27-18)31(13-25-17)12-21(22,23)24/h10,13,15H,4-9,11-12H2,1-3H3
InChIKeyFGQOMRHNJUFPCC-UHFFFAOYSA-N
XLogP3.15
TPSA85.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-methyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine?
The IUPAC name of N-(2-methoxyethyl)-N-methyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine (CID 175655507) is N-(2-methoxyethyl)-N-methyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine.
What is the SMILES notation for N-(2-methoxyethyl)-N-methyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine?
The canonical SMILES for N-(2-methoxyethyl)-N-methyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine is COCCN(C)c1nc(C2CCN(Cc3cc(C)on3)CC2)nc2c1ncn2CC(F)(F)F.
What is the InChIKey of N-(2-methoxyethyl)-N-methyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine?
The InChIKey is FGQOMRHNJUFPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N7O2/c1-14-10-16(28-33-14)11-30-6-4-15(5-7-30)18-26-19(29(2)8-9-32-3)17-20(27-18)31(13-25-17)12-21(22,23)24/h10,13,15H,4-9,11-12H2,1-3H3.
What are the key properties of N-(2-methoxyethyl)-N-methyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine?
N-(2-methoxyethyl)-N-methyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine has a molecular weight of 467.50 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-methyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-9-(2,2,2-trifluoroethyl)purin-6-amine is sourced from PubChem (CID 175655507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).