3-benzyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine

C18H20F3N7O — CID 3228282

IUPAC3-benzyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESFC(F)(F)c1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C18H20F3N7O/c19-18(20,21)17-23-15(22-6-7-27-8-10-29-11-9-27)14-16(24-17)28(26-25-14)12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,22,23,24)
InChIKeySFUDSVWKSYJGMZ-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.03
Rot. Bonds6

About 3-benzyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine

3-benzyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 3228282) has the molecular formula C18H20F3N7O and a molecular weight of 407.40 g/mol. Its IUPAC name is 3-benzyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID3228282
Molecular FormulaC18H20F3N7O
Molecular Weight407.40 g/mol
Exact Mass407.17
IUPAC Name3-benzyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESFC(F)(F)c1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C18H20F3N7O/c19-18(20,21)17-23-15(22-6-7-27-8-10-29-11-9-27)14-16(24-17)28(26-25-14)12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,22,23,24)
InChIKeySFUDSVWKSYJGMZ-UHFFFAOYSA-N
XLogP2.03
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-benzyl-5-cyclopropyl-N-(2-morpholin-4-ylethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 1433989
1-benzyl-5-chloro-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide
CID 91938567
4-(3-morpholin-4-ylpropylamino)-2-(trifluoromethyl)quinazoline-6-carboxylic acid
CID 66977902
6-N-benzyl-2-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
CID 117091551
N-(2-morpholin-4-ylethyl)-4-phenylphthalazin-1-amine
CID 6416457
3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
CID 121320519
6-chloro-4-N-(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5-diamine
CID 89282935
N-(2-morpholin-4-ylethyl)-2-[2-(2-morpholin-4-ylethylamino)phenyl]quinazolin-4-amine
CID 59213424
N-(2-morpholin-4-ylethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 5309921
3-N-(2-morpholin-4-ylethyl)-6-phenylpyridazine-3,4-diamine;hydrochloride
CID 45262908
6-chloro-4-N-(2-morpholin-4-ylethyl)-2-N-[(2R)-4-phenylbutan-2-yl]-1,3,5-triazine-2,4-diamine
CID 1254574
3-tert-butyl-N-(2-morpholin-4-ylethyl)aniline
CID 20619663

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine (CID 3228282) is 3-benzyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine is FC(F)(F)c1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3)c2n1.
What is the InChIKey of 3-benzyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is SFUDSVWKSYJGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O/c19-18(20,21)17-23-15(22-6-7-27-8-10-29-11-9-27)14-16(24-17)28(26-25-14)12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,22,23,24).
What are the key properties of 3-benzyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 407.40 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 3228282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).