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

C22H20FN7O2 — CID 22585279

IUPAC[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H20FN7O2/c1-32-18-4-2-3-15(13-18)22(31)29-11-9-28(10-12-29)20-19-21(25-14-24-20)30(27-26-19)17-7-5-16(23)6-8-17/h2-8,13-14H,9-12H2,1H3
InChIKeyKIHBWPVQNABBJT-UHFFFAOYSA-N
MW433.45 g/mol
LogP2.32
Rot. Bonds4

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

[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 22585279) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is [4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID22585279
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H20FN7O2/c1-32-18-4-2-3-15(13-18)22(31)29-11-9-28(10-12-29)20-19-21(25-14-24-20)30(27-26-19)17-7-5-16(23)6-8-17/h2-8,13-14H,9-12H2,1H3
InChIKeyKIHBWPVQNABBJT-UHFFFAOYSA-N
XLogP2.32
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 41244400
[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41243999
[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41244926
(2-fluorophenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 26844824
(2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 29270084
(4-ethoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 26844817
4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41245027
(2,4-dimethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099570
naphthalen-2-yl-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 42523067
(3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099658
2-(4-methoxyphenyl)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41244986
[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 16804359

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone (CID 22585279) is [4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)c1.
What is the InChIKey of [4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is KIHBWPVQNABBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O2/c1-32-18-4-2-3-15(13-18)22(31)29-11-9-28(10-12-29)20-19-21(25-14-24-20)30(27-26-19)17-7-5-16(23)6-8-17/h2-8,13-14H,9-12H2,1H3.
What are the key properties of [4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 433.45 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 22585279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).