N-[(E)-(2-chloro-4-nitrophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

C19H14ClN7O2S — CID 70684910

IUPACN-[(E)-(2-chloro-4-nitrophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nn(-c2ccccc2)c2ncnc(N/N=C/c3ccc([N+](=O)[O-])cc3Cl)c12
InChIInChI=1S/C19H14ClN7O2S/c1-30-19-16-17(24-23-10-12-7-8-14(27(28)29)9-15(12)20)21-11-22-18(16)26(25-19)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,22,24)/b23-10+
InChIKeyIMGMRNBWMYUGAS-AUEPDCJTSA-N
MW439.89 g/mol
LogP4.55
Rot. Bonds6

About N-[(E)-(2-chloro-4-nitrophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

N-[(E)-(2-chloro-4-nitrophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 70684910) has the molecular formula C19H14ClN7O2S and a molecular weight of 439.89 g/mol. Its IUPAC name is N-[(E)-(2-chloro-4-nitrophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-(2-chloro-4-nitrophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID70684910
Molecular FormulaC19H14ClN7O2S
Molecular Weight439.89 g/mol
Exact Mass439.06
IUPAC NameN-[(E)-(2-chloro-4-nitrophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nn(-c2ccccc2)c2ncnc(N/N=C/c3ccc([N+](=O)[O-])cc3Cl)c12
InChIInChI=1S/C19H14ClN7O2S/c1-30-19-16-17(24-23-10-12-7-8-14(27(28)29)9-15(12)20)21-11-22-18(16)26(25-19)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,22,24)/b23-10+
InChIKeyIMGMRNBWMYUGAS-AUEPDCJTSA-N
XLogP4.55
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.89
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloro-phenylamino)-3-(3-nitro-phenyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327843
N-[(E)-(4-chlorophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70687063
N-[(E)-(4-aminophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70693349
N-[(E)-(4-fluorophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70697469
N-benzyl-1-(3-chloro-4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 7205418
3-[(2-Chlorophenyl)methyl]-7-[(4-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
CID 2816138
N-(3-chloro-4-methylphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 4531056
4-[(3-Nitrophenyl)methylsulfanyl]-1-phenylpyrazolo[3,4-d]pyrimidine
CID 7199689
N-(3-chloro-4-fluorophenyl)-2-{[1-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}acetamide
CID 2040063
4-[(2-chloro-6-fluorobenzyl)sulfanyl]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 2048411
4-[(2-chloro-6-fluorobenzyl)sulfanyl]-1-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 5014971
1-(4-chlorophenyl)-3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 60147909

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-4-nitrophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(E)-(2-chloro-4-nitrophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (CID 70684910) is N-[(E)-(2-chloro-4-nitrophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(E)-(2-chloro-4-nitrophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(E)-(2-chloro-4-nitrophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is CSc1nn(-c2ccccc2)c2ncnc(N/N=C/c3ccc([N+](=O)[O-])cc3Cl)c12.
What is the InChIKey of N-[(E)-(2-chloro-4-nitrophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IMGMRNBWMYUGAS-AUEPDCJTSA-N. The full InChI is InChI=1S/C19H14ClN7O2S/c1-30-19-16-17(24-23-10-12-7-8-14(27(28)29)9-15(12)20)21-11-22-18(16)26(25-19)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,22,24)/b23-10+.
What are the key properties of N-[(E)-(2-chloro-4-nitrophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[(E)-(2-chloro-4-nitrophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 439.89 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-4-nitrophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 70684910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).