3-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine

C23H16N10S — CID 11669877

IUPAC3-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCc1nccc(-c2cccc(-n3nnc4cnc(Nc5ccc(-c6csnn6)cc5)nc43)c2)n1
InChIInChI=1S/C23H16N10S/c1-14-24-10-9-19(26-14)16-3-2-4-18(11-16)33-22-20(29-31-33)12-25-23(28-22)27-17-7-5-15(6-8-17)21-13-34-32-30-21/h2-13H,1H3,(H,25,27,28)
InChIKeyUZSZGDWLEMIXJE-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.24
Rot. Bonds5

About 3-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine

3-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 11669877) has the molecular formula C23H16N10S and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID11669877
Molecular FormulaC23H16N10S
Molecular Weight464.52 g/mol
Exact Mass464.13
IUPAC Name3-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCc1nccc(-c2cccc(-n3nnc4cnc(Nc5ccc(-c6csnn6)cc5)nc43)c2)n1
InChIInChI=1S/C23H16N10S/c1-14-24-10-9-19(26-14)16-3-2-4-18(11-16)33-22-20(29-31-33)12-25-23(28-22)27-17-7-5-15(6-8-17)21-13-34-32-30-21/h2-13H,1H3,(H,25,27,28)
InChIKeyUZSZGDWLEMIXJE-UHFFFAOYSA-N
XLogP4.24
TPSA120.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine (CID 11669877) is 3-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine is Cc1nccc(-c2cccc(-n3nnc4cnc(Nc5ccc(-c6csnn6)cc5)nc43)c2)n1.
What is the InChIKey of 3-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is UZSZGDWLEMIXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N10S/c1-14-24-10-9-19(26-14)16-3-2-4-18(11-16)33-22-20(29-31-33)12-25-23(28-22)27-17-7-5-15(6-8-17)21-13-34-32-30-21/h2-13H,1H3,(H,25,27,28).
What are the key properties of 3-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine?
3-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 464.52 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 11669877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).