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

C23H22ClN7O3 — CID 41244369

IUPAC(5-chloro-2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5cc(Cl)ccc5OC)CC4)ncnc32)cc1
InChIInChI=1S/C23H22ClN7O3/c1-33-17-6-4-16(5-7-17)31-22-20(27-28-31)21(25-14-26-22)29-9-11-30(12-10-29)23(32)18-13-15(24)3-8-19(18)34-2/h3-8,13-14H,9-12H2,1-2H3
InChIKeyQVHUSDBZEHWKPE-UHFFFAOYSA-N
MW479.93 g/mol
LogP2.84
Rot. Bonds5

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

(5-chloro-2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (PubChem CID 41244369) has the molecular formula C23H22ClN7O3 and a molecular weight of 479.93 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
PubChem CID41244369
Molecular FormulaC23H22ClN7O3
Molecular Weight479.93 g/mol
Exact Mass479.15
IUPAC Name(5-chloro-2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5cc(Cl)ccc5OC)CC4)ncnc32)cc1
InChIInChI=1S/C23H22ClN7O3/c1-33-17-6-4-16(5-7-17)31-22-20(27-28-31)21(25-14-26-22)29-9-11-30(12-10-29)23(32)18-13-15(24)3-8-19(18)34-2/h3-8,13-14H,9-12H2,1-2H3
InChIKeyQVHUSDBZEHWKPE-UHFFFAOYSA-N
XLogP2.84
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.93
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (CID 41244369) is (5-chloro-2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is COc1ccc(-n2nnc3c(N4CCN(C(=O)c5cc(Cl)ccc5OC)CC4)ncnc32)cc1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The InChIKey is QVHUSDBZEHWKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O3/c1-33-17-6-4-16(5-7-17)31-22-20(27-28-31)21(25-14-26-22)29-9-11-30(12-10-29)23(32)18-13-15(24)3-8-19(18)34-2/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of (5-chloro-2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
(5-chloro-2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone has a molecular weight of 479.93 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 41244369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).