1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile

C28H23N13S — CID 21052236

IUPAC1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile
SMILESCc1cncnc1Nc1cc(C)c(/N=N/c2c(C#N)c(C)nn2-c2nc3ccccc3s2)c(Nc2ncncc2C)n1
InChIInChI=1S/C28H23N13S/c1-15-9-22(35-24-16(2)11-30-13-32-24)36-26(37-25-17(3)12-31-14-33-25)23(15)38-39-27-19(10-29)18(4)40-41(27)28-34-20-7-5-6-8-21(20)42-28/h5-9,11-14H,1-4H3,(H2,30,31,32,33,35,36,37)/b39-38+
InChIKeyVAXUJIQRFDINAE-YMZYAJTMSA-N
MW573.65 g/mol
LogP6.46
Rot. Bonds7

About 1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile

1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile (PubChem CID 21052236) has the molecular formula C28H23N13S and a molecular weight of 573.65 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile
PubChem CID21052236
Molecular FormulaC28H23N13S
Molecular Weight573.65 g/mol
Exact Mass573.19
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile
SMILESCc1cncnc1Nc1cc(C)c(/N=N/c2c(C#N)c(C)nn2-c2nc3ccccc3s2)c(Nc2ncncc2C)n1
InChIInChI=1S/C28H23N13S/c1-15-9-22(35-24-16(2)11-30-13-32-24)36-26(37-25-17(3)12-31-14-33-25)23(15)38-39-27-19(10-29)18(4)40-41(27)28-34-20-7-5-6-8-21(20)42-28/h5-9,11-14H,1-4H3,(H2,30,31,32,33,35,36,37)/b39-38+
InChIKeyVAXUJIQRFDINAE-YMZYAJTMSA-N
XLogP6.46
TPSA167.73 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1,3-Benzothiazol-2-yl(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)acetonitrile
CID 10109823
3-(2-Amino-1,3-Benzothiazol-6-Yl)-1-{[2-(4-Methylpiperazin-1-Yl)quinolin-3-Yl]methyl}-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 44475990
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine
CID 70982376
2-Pyrazolo[1,5-a]pyrimidin-3-yl-1,3-benzothiazole
CID 156010635
2-(4-{5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-1,3-benzothiazole
CID 655948
2-methyl-N-(3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)benzo[d]thiazol-5-amine
CID 24815998
N-(4-(benzo[d]thiazol-2-yl)phenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 44564751
N2-(4-(benzo[d]thiazol-2-yl)phenyl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 44564787
N2-(3-(benzo[d]thiazol-2-yl)phenyl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 44565013
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 54759346
3-((5-((1,2,4)Triazolo(1,5-a)pyridin-6-yl)-4-(6-methylpyridin-2-yl)thiazol-2-ylamino)methyl)benzonitrile
CID 70682755
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine
CID 71007274

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile (CID 21052236) is 1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile is Cc1cncnc1Nc1cc(C)c(/N=N/c2c(C#N)c(C)nn2-c2nc3ccccc3s2)c(Nc2ncncc2C)n1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile?
The InChIKey is VAXUJIQRFDINAE-YMZYAJTMSA-N. The full InChI is InChI=1S/C28H23N13S/c1-15-9-22(35-24-16(2)11-30-13-32-24)36-26(37-25-17(3)12-31-14-33-25)23(15)38-39-27-19(10-29)18(4)40-41(27)28-34-20-7-5-6-8-21(20)42-28/h5-9,11-14H,1-4H3,(H2,30,31,32,33,35,36,37)/b39-38+.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile?
1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile has a molecular weight of 573.65 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 21052236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).