(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one

C24H25N7O2 — CID 41245495

IUPAC(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C24H25N7O2/c1-18(33-20-10-6-3-7-11-20)24(32)30-14-12-29(13-15-30)22-21-23(26-17-25-22)31(28-27-21)16-19-8-4-2-5-9-19/h2-11,17-18H,12-16H2,1H3/t18-/m0/s1
InChIKeyGEYPBEPEEWLXPQ-SFHVURJKSA-N
MW443.51 g/mol
LogP2.39
Rot. Bonds6

About (2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one

(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one (PubChem CID 41245495) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is (2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one
PubChem CID41245495
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C24H25N7O2/c1-18(33-20-10-6-3-7-11-20)24(32)30-14-12-29(13-15-30)22-21-23(26-17-25-22)31(28-27-21)16-19-8-4-2-5-9-19/h2-11,17-18H,12-16H2,1H3/t18-/m0/s1
InChIKeyGEYPBEPEEWLXPQ-SFHVURJKSA-N
XLogP2.39
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 41245521
methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
CID 41245580
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41245461
1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 41245499
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 16811420
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 41245557
3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 1446155
1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one
CID 41245497
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 41245466
7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine
CID 26844974
(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93477996
(2R)-2-phenoxy-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 7292366

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one?
The IUPAC name of (2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one (CID 41245495) is (2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one?
The canonical SMILES for (2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one is C[C@H](Oc1ccccc1)C(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one?
The InChIKey is GEYPBEPEEWLXPQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-18(33-20-10-6-3-7-11-20)24(32)30-14-12-29(13-15-30)22-21-23(26-17-25-22)31(28-27-21)16-19-8-4-2-5-9-19/h2-11,17-18H,12-16H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one?
(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one has a molecular weight of 443.51 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 41245495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).