7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine

C23H21N9O — CID 66499540

IUPAC7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine
SMILESCc1c(-c2ccnc(N3CCN(c4ccccc4)CC3)n2)nnc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H21N9O/c1-16-20(27-28-23-26-21(29-32(16)23)19-8-5-15-33-19)18-9-10-24-22(25-18)31-13-11-30(12-14-31)17-6-3-2-4-7-17/h2-10,15H,11-14H2,1H3
InChIKeyCYOIUUFGYVBNQC-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.87
Rot. Bonds4

About 7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine

7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine (PubChem CID 66499540) has the molecular formula C23H21N9O and a molecular weight of 439.48 g/mol. Its IUPAC name is 7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine.

Molecular Properties

Compound Name7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine
PubChem CID66499540
Molecular FormulaC23H21N9O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC Name7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine
SMILESCc1c(-c2ccnc(N3CCN(c4ccccc4)CC3)n2)nnc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H21N9O/c1-16-20(27-28-23-26-21(29-32(16)23)19-8-5-15-33-19)18-9-10-24-22(25-18)31-13-11-30(12-14-31)17-6-3-2-4-7-17/h2-10,15H,11-14H2,1H3
InChIKeyCYOIUUFGYVBNQC-UHFFFAOYSA-N
XLogP2.87
TPSA101.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499068
4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499235
3-[2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499036
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499065
6-ethyl-2-(furan-2-yl)-5-methyl-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 50800220
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66498872
4,7-dimethyl-3-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66498881
3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499272
3-[2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499104
3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499139
N-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine
CID 66499108
4-[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 112886572

Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The IUPAC name of 7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine (CID 66499540) is 7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine.
What is the SMILES notation for 7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The canonical SMILES for 7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine is Cc1c(-c2ccnc(N3CCN(c4ccccc4)CC3)n2)nnc2nc(-c3ccco3)nn12.
What is the InChIKey of 7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The InChIKey is CYOIUUFGYVBNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O/c1-16-20(27-28-23-26-21(29-32(16)23)19-8-5-15-33-19)18-9-10-24-22(25-18)31-13-11-30(12-14-31)17-6-3-2-4-7-17/h2-10,15H,11-14H2,1H3.
What are the key properties of 7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine has a molecular weight of 439.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine is sourced from PubChem (CID 66499540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).