4-[6-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-4-pyrimidin-2-yl-2-(2H-tetrazol-5-yl)-1-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole

C29H18N16S — CID 141131216

IUPAC4-[6-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-4-pyrimidin-2-yl-2-(2H-tetrazol-5-yl)-1-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole
SMILESc1ccc(C2=C(c3nn[nH]n3)C(c3ccnnn3)(c3csnn3)C(c3cnccn3)C(c3cccnn3)=C2c2ncccn2)nc1
InChIInChI=1S/C29H18N16S/c1-2-8-31-17(5-1)22-24(27-33-9-4-10-34-27)23(18-6-3-11-35-37-18)25(19-15-30-13-14-32-19)29(21-16-46-45-39-21,20-7-12-36-42-38-20)26(22)28-40-43-44-41-28/h1-16,25H,(H,40,41,43,44)
InChIKeyYEYAPSHLMTUHRR-UHFFFAOYSA-N
MW622.64 g/mol
LogP2.31
Rot. Bonds7

About 4-[6-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-4-pyrimidin-2-yl-2-(2H-tetrazol-5-yl)-1-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole

4-[6-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-4-pyrimidin-2-yl-2-(2H-tetrazol-5-yl)-1-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole (PubChem CID 141131216) has the molecular formula C29H18N16S and a molecular weight of 622.64 g/mol. Its IUPAC name is 4-[6-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-4-pyrimidin-2-yl-2-(2H-tetrazol-5-yl)-1-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole.

Molecular Properties

Compound Name4-[6-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-4-pyrimidin-2-yl-2-(2H-tetrazol-5-yl)-1-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole
PubChem CID141131216
Molecular FormulaC29H18N16S
Molecular Weight622.64 g/mol
Exact Mass622.16
IUPAC Name4-[6-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-4-pyrimidin-2-yl-2-(2H-tetrazol-5-yl)-1-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole
SMILESc1ccc(C2=C(c3nn[nH]n3)C(c3ccnnn3)(c3csnn3)C(c3cnccn3)C(c3cccnn3)=C2c2ncccn2)nc1
InChIInChI=1S/C29H18N16S/c1-2-8-31-17(5-1)22-24(27-33-9-4-10-34-27)23(18-6-3-11-35-37-18)25(19-15-30-13-14-32-19)29(21-16-46-45-39-21,20-7-12-36-42-38-20)26(22)28-40-43-44-41-28/h1-16,25H,(H,40,41,43,44)
InChIKeyYEYAPSHLMTUHRR-UHFFFAOYSA-N
XLogP2.31
TPSA209.14 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.64
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 4-[6-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-4-pyrimidin-2-yl-2-(2H-tetrazol-5-yl)-1-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole with MolForge

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Related Compounds

US10544143, Example 56
CID 138686382
US10544143, Example 77
CID 138686802
6-[6-(4-Pyrazin-2-ylpiperazin-1-yl)-3-pyridinyl]-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-amine
CID 57674455
6-[2-(4-Pyrazin-2-ylpiperazin-1-yl)-4-pyridinyl]-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-amine
CID 57674519
4-[4-(6-Pyrimidin-2-yl-2-pyridinyl)pyrazol-1-yl]-1,2-thiazole
CID 73672686
3-(5-Pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)-1,2,4-triazine
CID 90752440
2-(5-Pyrazin-2-yl-3-pyridazin-3-yl-4-pyrimidin-2-yl-2-pyridinyl)-1,3,5-triazine
CID 90934229
5-[4-[3-(3-Pyrimidin-2-yl-2-pyridinyl)pyrazin-2-yl]pyridazin-3-yl]thiadiazole
CID 91449625
2-[3-[5-[4-[2-(4-Pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-2-yl]pyrimidin-2-yl]pyridazin-4-yl]-4-(1,3-thiazol-4-yl)-1,3-thiazole
CID 123502105
2-(6-Piperazin-1-yl-4-piperidin-1-yl-2-pyridazin-3-yl-5-pyridin-2-yl-3-pyrimidin-2-yl-6-pyrrolidin-1-ylcyclohexa-2,4-dien-1-yl)pyrazine
CID 140978874
2-[1-pyridazin-3-yl-3-pyridin-2-yl-2-pyrimidin-2-yl-3-pyrrolidin-1-yl-4-(1H-pyrrol-2-yl)piperidin-2-yl]pyrazine
CID 140985866
4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine
CID 141041029

Frequently Asked Questions

What is the IUPAC name of 4-[6-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-4-pyrimidin-2-yl-2-(2H-tetrazol-5-yl)-1-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole?
The IUPAC name of 4-[6-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-4-pyrimidin-2-yl-2-(2H-tetrazol-5-yl)-1-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole (CID 141131216) is 4-[6-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-4-pyrimidin-2-yl-2-(2H-tetrazol-5-yl)-1-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole.
What is the SMILES notation for 4-[6-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-4-pyrimidin-2-yl-2-(2H-tetrazol-5-yl)-1-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole?
The canonical SMILES for 4-[6-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-4-pyrimidin-2-yl-2-(2H-tetrazol-5-yl)-1-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole is c1ccc(C2=C(c3nn[nH]n3)C(c3ccnnn3)(c3csnn3)C(c3cnccn3)C(c3cccnn3)=C2c2ncccn2)nc1.
What is the InChIKey of 4-[6-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-4-pyrimidin-2-yl-2-(2H-tetrazol-5-yl)-1-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole?
The InChIKey is YEYAPSHLMTUHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N16S/c1-2-8-31-17(5-1)22-24(27-33-9-4-10-34-27)23(18-6-3-11-35-37-18)25(19-15-30-13-14-32-19)29(21-16-46-45-39-21,20-7-12-36-42-38-20)26(22)28-40-43-44-41-28/h1-16,25H,(H,40,41,43,44).
What are the key properties of 4-[6-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-4-pyrimidin-2-yl-2-(2H-tetrazol-5-yl)-1-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole?
4-[6-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-4-pyrimidin-2-yl-2-(2H-tetrazol-5-yl)-1-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole has a molecular weight of 622.64 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-4-pyrimidin-2-yl-2-(2H-tetrazol-5-yl)-1-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole is sourced from PubChem (CID 141131216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).