2-[3-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-4-methylpiperazin-1-yl]acetamide

C29H30N8O2 — CID 142777339

IUPAC2-[3-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-4-methylpiperazin-1-yl]acetamide
SMILESCOc1ccc(-c2nnc3c4ccccc4c(Nc4ccc(C5CN(CC(N)=O)CCN5C)cc4)nn23)cc1
InChIInChI=1S/C29H30N8O2/c1-35-15-16-36(18-26(30)38)17-25(35)19-7-11-21(12-8-19)31-27-23-5-3-4-6-24(23)29-33-32-28(37(29)34-27)20-9-13-22(39-2)14-10-20/h3-14,25H,15-18H2,1-2H3,(H2,30,38)(H,31,34)
InChIKeyZJSWADCBIHRBEX-UHFFFAOYSA-N
MW522.61 g/mol
LogP3.47
Rot. Bonds7

About 2-[3-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-4-methylpiperazin-1-yl]acetamide

2-[3-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-4-methylpiperazin-1-yl]acetamide (PubChem CID 142777339) has the molecular formula C29H30N8O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-[3-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-4-methylpiperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-4-methylpiperazin-1-yl]acetamide
PubChem CID142777339
Molecular FormulaC29H30N8O2
Molecular Weight522.61 g/mol
Exact Mass522.25
IUPAC Name2-[3-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-4-methylpiperazin-1-yl]acetamide
SMILESCOc1ccc(-c2nnc3c4ccccc4c(Nc4ccc(C5CN(CC(N)=O)CCN5C)cc4)nn23)cc1
InChIInChI=1S/C29H30N8O2/c1-35-15-16-36(18-26(30)38)17-25(35)19-7-11-21(12-8-19)31-27-23-5-3-4-6-24(23)29-33-32-28(37(29)34-27)20-9-13-22(39-2)14-10-20/h3-14,25H,15-18H2,1-2H3,(H2,30,38)(H,31,34)
InChIKeyZJSWADCBIHRBEX-UHFFFAOYSA-N
XLogP3.47
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-4-methylpiperazin-1-yl]acetamide?
The IUPAC name of 2-[3-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-4-methylpiperazin-1-yl]acetamide (CID 142777339) is 2-[3-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-4-methylpiperazin-1-yl]acetamide.
What is the SMILES notation for 2-[3-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-4-methylpiperazin-1-yl]acetamide?
The canonical SMILES for 2-[3-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-4-methylpiperazin-1-yl]acetamide is COc1ccc(-c2nnc3c4ccccc4c(Nc4ccc(C5CN(CC(N)=O)CCN5C)cc4)nn23)cc1.
What is the InChIKey of 2-[3-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-4-methylpiperazin-1-yl]acetamide?
The InChIKey is ZJSWADCBIHRBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O2/c1-35-15-16-36(18-26(30)38)17-25(35)19-7-11-21(12-8-19)31-27-23-5-3-4-6-24(23)29-33-32-28(37(29)34-27)20-9-13-22(39-2)14-10-20/h3-14,25H,15-18H2,1-2H3,(H2,30,38)(H,31,34).
What are the key properties of 2-[3-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-4-methylpiperazin-1-yl]acetamide?
2-[3-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-4-methylpiperazin-1-yl]acetamide has a molecular weight of 522.61 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-4-methylpiperazin-1-yl]acetamide is sourced from PubChem (CID 142777339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).