(3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone

C25H26FN7O3 — CID 42099658

IUPAC(3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1OCC
InChIInChI=1S/C25H26FN7O3/c1-3-35-20-9-8-17(14-21(20)36-4-2)25(34)32-12-10-31(11-13-32)23-22-24(28-16-27-23)33(30-29-22)19-7-5-6-18(26)15-19/h5-9,14-16H,3-4,10-13H2,1-2H3
InChIKeyISHOIHPMMPRJCZ-UHFFFAOYSA-N
MW491.53 g/mol
LogP3.11
Rot. Bonds7

About (3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone

(3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (PubChem CID 42099658) has the molecular formula C25H26FN7O3 and a molecular weight of 491.53 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
PubChem CID42099658
Molecular FormulaC25H26FN7O3
Molecular Weight491.53 g/mol
Exact Mass491.21
IUPAC Name(3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1OCC
InChIInChI=1S/C25H26FN7O3/c1-3-35-20-9-8-17(14-21(20)36-4-2)25(34)32-12-10-31(11-13-32)23-22-24(28-16-27-23)33(30-29-22)19-7-5-6-18(26)15-19/h5-9,14-16H,3-4,10-13H2,1-2H3
InChIKeyISHOIHPMMPRJCZ-UHFFFAOYSA-N
XLogP3.11
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 22585279
naphthalen-2-yl-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 42523067
(4-ethoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 26844817
2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41243798
[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41244926
[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 41243977
(2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 16811315
[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 110802331
(5-chloro-2-nitrophenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 18588098
2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 16811398
(4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 26844743
4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41245027

Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (CID 42099658) is (3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is CCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1OCC.
What is the InChIKey of (3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The InChIKey is ISHOIHPMMPRJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3/c1-3-35-20-9-8-17(14-21(20)36-4-2)25(34)32-12-10-31(11-13-32)23-22-24(28-16-27-23)33(30-29-22)19-7-5-6-18(26)15-19/h5-9,14-16H,3-4,10-13H2,1-2H3.
What are the key properties of (3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
(3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone has a molecular weight of 491.53 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42099658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).