2-[5-piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole

C32H24N12S — CID 141040408

IUPAC2-[5-piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
SMILESc1cnc(-c2c(-c3cccnn3)c(-c3nc4ccccc4s3)c(-c3ncncn3)c(N3CCNCC3)c2-c2cnccn2)nc1
InChIInChI=1S/C32H24N12S/c1-2-7-23-20(5-1)42-32(45-23)27-24(21-6-3-10-41-43-21)26(30-37-8-4-9-38-30)25(22-17-34-11-12-36-22)29(44-15-13-33-14-16-44)28(27)31-39-18-35-19-40-31/h1-12,17-19,33H,13-16H2
InChIKeyFKAOZTJROKTNLP-UHFFFAOYSA-N
MW608.70 g/mol
LogP4.60
Rot. Bonds6

About 2-[5-piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole

2-[5-piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 141040408) has the molecular formula C32H24N12S and a molecular weight of 608.70 g/mol. Its IUPAC name is 2-[5-piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
PubChem CID141040408
Molecular FormulaC32H24N12S
Molecular Weight608.70 g/mol
Exact Mass608.20
IUPAC Name2-[5-piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
SMILESc1cnc(-c2c(-c3cccnn3)c(-c3nc4ccccc4s3)c(-c3ncncn3)c(N3CCNCC3)c2-c2cnccn2)nc1
InChIInChI=1S/C32H24N12S/c1-2-7-23-20(5-1)42-32(45-23)27-24(21-6-3-10-41-43-21)26(30-37-8-4-9-38-30)25(22-17-34-11-12-36-22)29(44-15-13-33-14-16-44)28(27)31-39-18-35-19-40-31/h1-12,17-19,33H,13-16H2
InChIKeyFKAOZTJROKTNLP-UHFFFAOYSA-N
XLogP4.60
TPSA144.17 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-[5-piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole with MolForge

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Related Compounds

6-Methyl-N5-(3-(6-(methylamino)pyrimidin-4-yl)pyridin-2-yl)-N1-(2-methylbenzo[d]thiazol-5-yl)isoquinoline-1,5-diamine
CID 24863500
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 72546290
4-[6-[5-(1-Piperazinyl)-2-thiazolyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 86275248
6-[4-Amino-1-[[3-(2-methylimidazol-1-yl)naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
CID 121403207
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 70976921
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
CID 70977639
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 127024578
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine
CID 127037316
6-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;2-(2,2-dimethylpiperidin-4-yl)-6-(2-methylindazol-5-yl)-1,3-benzothiazole;N-methyl-6-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-amine
CID 161453498
7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine
CID 177020779
N-[3-[4-[[3-[6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethenyl-3-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]cyclohexyl]propyl]-N'-butyl-N'-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethane-1,2-diamine
CID 177020835
N-(piperidin-1-yl-methyl)dibenzo[f,h]pyrimido[4',5':4,5]thieno[2,3-c]cinnolin-8-amine
CID 139267530

Frequently Asked Questions

What is the IUPAC name of 2-[5-piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[5-piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole (CID 141040408) is 2-[5-piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole is c1cnc(-c2c(-c3cccnn3)c(-c3nc4ccccc4s3)c(-c3ncncn3)c(N3CCNCC3)c2-c2cnccn2)nc1.
What is the InChIKey of 2-[5-piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole?
The InChIKey is FKAOZTJROKTNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N12S/c1-2-7-23-20(5-1)42-32(45-23)27-24(21-6-3-10-41-43-21)26(30-37-8-4-9-38-30)25(22-17-34-11-12-36-22)29(44-15-13-33-14-16-44)28(27)31-39-18-35-19-40-31/h1-12,17-19,33H,13-16H2.
What are the key properties of 2-[5-piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole?
2-[5-piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 608.70 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-piperazin-1-yl-4-pyrazin-2-yl-2-pyridazin-3-yl-3-pyrimidin-2-yl-6-(1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 141040408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).