(2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one

C24H24FN7O — CID 42099630

IUPAC(2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C24H24FN7O/c1-2-20(17-6-4-3-5-7-17)24(33)31-14-12-30(13-15-31)22-21-23(27-16-26-22)32(29-28-21)19-10-8-18(25)9-11-19/h3-11,16,20H,2,12-15H2,1H3/t20-/m0/s1
InChIKeyXXFRWGXICBJEBK-FQEVSTJZSA-N
MW445.50 g/mol
LogP3.19
Rot. Bonds5

About (2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one

(2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 42099630) has the molecular formula C24H24FN7O and a molecular weight of 445.50 g/mol. Its IUPAC name is (2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID42099630
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC Name(2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C24H24FN7O/c1-2-20(17-6-4-3-5-7-17)24(33)31-14-12-30(13-15-31)22-21-23(27-16-26-22)32(29-28-21)19-10-8-18(25)9-11-19/h3-11,16,20H,2,12-15H2,1H3/t20-/m0/s1
InChIKeyXXFRWGXICBJEBK-FQEVSTJZSA-N
XLogP3.19
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 16811409
1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone
CID 22585301
(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 41245521
4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one
CID 42523173
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-propylpentan-1-one
CID 16811312
4-chloro-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one
CID 42523153
2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 22585306
[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 22585279
(2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 16811315
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 16811334
7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844861
(2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 41244606

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one (CID 42099630) is (2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of (2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is XXFRWGXICBJEBK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24FN7O/c1-2-20(17-6-4-3-5-7-17)24(33)31-14-12-30(13-15-31)22-21-23(27-16-26-22)32(29-28-21)19-10-8-18(25)9-11-19/h3-11,16,20H,2,12-15H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one?
(2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 445.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 42099630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).