7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

C24H28F3N9O3 — CID 155277353

IUPAC7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCN(CCN1CCN(c2ccc(OCCOC(F)(F)F)cc2)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1
InChIInChI=1S/C24H28F3N9O3/c1-33(19-16-20-30-21(22-29-6-13-38-22)32-36(20)23(28)31-19)7-8-34-9-11-35(12-10-34)17-2-4-18(5-3-17)37-14-15-39-24(25,26)27/h2-6,13,16H,7-12,14-15H2,1H3,(H2,28,31)
InChIKeyAGNJUHKXMCWQBZ-UHFFFAOYSA-N
MW547.54 g/mol
LogP2.54
Rot. Bonds10

About 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 155277353) has the molecular formula C24H28F3N9O3 and a molecular weight of 547.54 g/mol. Its IUPAC name is 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
PubChem CID155277353
Molecular FormulaC24H28F3N9O3
Molecular Weight547.54 g/mol
Exact Mass547.23
IUPAC Name7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCN(CCN1CCN(c2ccc(OCCOC(F)(F)F)cc2)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1
InChIInChI=1S/C24H28F3N9O3/c1-33(19-16-20-30-21(22-29-6-13-38-22)32-36(20)23(28)31-19)7-8-34-9-11-35(12-10-34)17-2-4-18(5-3-17)37-14-15-39-24(25,26)27/h2-6,13,16H,7-12,14-15H2,1H3,(H2,28,31)
InChIKeyAGNJUHKXMCWQBZ-UHFFFAOYSA-N
XLogP2.54
TPSA123.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 155277353) is 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is CN(CCN1CCN(c2ccc(OCCOC(F)(F)F)cc2)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1.
What is the InChIKey of 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The InChIKey is AGNJUHKXMCWQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N9O3/c1-33(19-16-20-30-21(22-29-6-13-38-22)32-36(20)23(28)31-19)7-8-34-9-11-35(12-10-34)17-2-4-18(5-3-17)37-14-15-39-24(25,26)27/h2-6,13,16H,7-12,14-15H2,1H3,(H2,28,31).
What are the key properties of 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine has a molecular weight of 547.54 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is sourced from PubChem (CID 155277353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).