(5-chloro-2-methoxyphenyl)-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone

C22H19ClFN7O2 — CID 42099609

IUPAC(5-chloro-2-methoxyphenyl)-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H19ClFN7O2/c1-33-18-7-2-14(23)12-17(18)22(32)30-10-8-29(9-11-30)20-19-21(26-13-25-20)31(28-27-19)16-5-3-15(24)4-6-16/h2-7,12-13H,8-11H2,1H3
InChIKeyGOEYRBRAOKRMTA-UHFFFAOYSA-N
MW467.89 g/mol
LogP2.97
Rot. Bonds4

About (5-chloro-2-methoxyphenyl)-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone

(5-chloro-2-methoxyphenyl)-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (PubChem CID 42099609) has the molecular formula C22H19ClFN7O2 and a molecular weight of 467.89 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
PubChem CID42099609
Molecular FormulaC22H19ClFN7O2
Molecular Weight467.89 g/mol
Exact Mass467.13
IUPAC Name(5-chloro-2-methoxyphenyl)-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H19ClFN7O2/c1-33-18-7-2-14(23)12-17(18)22(32)30-10-8-29(9-11-30)20-19-21(26-13-25-20)31(28-27-19)16-5-3-15(24)4-6-16/h2-7,12-13H,8-11H2,1H3
InChIKeyGOEYRBRAOKRMTA-UHFFFAOYSA-N
XLogP2.97
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.89
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (CID 42099609) is (5-chloro-2-methoxyphenyl)-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is COc1ccc(Cl)cc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The InChIKey is GOEYRBRAOKRMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN7O2/c1-33-18-7-2-14(23)12-17(18)22(32)30-10-8-29(9-11-30)20-19-21(26-13-25-20)31(28-27-19)16-5-3-15(24)4-6-16/h2-7,12-13H,8-11H2,1H3.
What are the key properties of (5-chloro-2-methoxyphenyl)-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
(5-chloro-2-methoxyphenyl)-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone has a molecular weight of 467.89 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42099609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).