6-(3-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine

C21H24N8OS — CID 108772560

IUPAC6-(3-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
SMILESCOc1cccc(-c2csc3nc(Nc4cc(N5CCN(C)CC5)nc(C)n4)nn23)c1
InChIInChI=1S/C21H24N8OS/c1-14-22-18(12-19(23-14)28-9-7-27(2)8-10-28)24-20-25-21-29(26-20)17(13-31-21)15-5-4-6-16(11-15)30-3/h4-6,11-13H,7-10H2,1-3H3,(H,22,23,24,26)
InChIKeyZDBPMJHBSGMVDG-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.06
Rot. Bonds5

About 6-(3-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine

6-(3-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine (PubChem CID 108772560) has the molecular formula C21H24N8OS and a molecular weight of 436.55 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
PubChem CID108772560
Molecular FormulaC21H24N8OS
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC Name6-(3-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
SMILESCOc1cccc(-c2csc3nc(Nc4cc(N5CCN(C)CC5)nc(C)n4)nn23)c1
InChIInChI=1S/C21H24N8OS/c1-14-22-18(12-19(23-14)28-9-7-27(2)8-10-28)24-20-25-21-29(26-20)17(13-31-21)15-5-4-6-16(11-15)30-3/h4-6,11-13H,7-10H2,1-3H3,(H,22,23,24,26)
InChIKeyZDBPMJHBSGMVDG-UHFFFAOYSA-N
XLogP3.06
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

6-(2-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 108772513
6-(3-methoxyphenyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 108772556
2-cyclohexyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108752671
N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylacetamide
CID 108752715
N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]adamantane-1-carboxamide
CID 108728899
2-chloro-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752707
6-ethyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-benzothiazol-2-amine
CID 108772566
N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]pyridine-3-carboxamide
CID 108752676
N-[2-[[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide
CID 108752703
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108810176
N-(3-methoxyphenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112874751
N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108728950

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine?
The IUPAC name of 6-(3-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine (CID 108772560) is 6-(3-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine.
What is the SMILES notation for 6-(3-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine?
The canonical SMILES for 6-(3-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine is COc1cccc(-c2csc3nc(Nc4cc(N5CCN(C)CC5)nc(C)n4)nn23)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine?
The InChIKey is ZDBPMJHBSGMVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8OS/c1-14-22-18(12-19(23-14)28-9-7-27(2)8-10-28)24-20-25-21-29(26-20)17(13-31-21)15-5-4-6-16(11-15)30-3/h4-6,11-13H,7-10H2,1-3H3,(H,22,23,24,26).
What are the key properties of 6-(3-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine?
6-(3-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine has a molecular weight of 436.55 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine is sourced from PubChem (CID 108772560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).