N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

C20H17ClN6OS — CID 70697470

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-n2nc(SC)c3c(N/N=C/c4ccc(Cl)cc4)ncnc32)cc1
InChIInChI=1S/C20H17ClN6OS/c1-28-16-9-7-15(8-10-16)27-19-17(20(26-27)29-2)18(22-12-23-19)25-24-11-13-3-5-14(21)6-4-13/h3-12H,1-2H3,(H,22,23,25)/b24-11+
InChIKeyVQYGQJWABOECJZ-BHGWPJFGSA-N
MW424.92 g/mol
LogP4.65
Rot. Bonds6

About N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 70697470) has the molecular formula C20H17ClN6OS and a molecular weight of 424.92 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID70697470
Molecular FormulaC20H17ClN6OS
Molecular Weight424.92 g/mol
Exact Mass424.09
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-n2nc(SC)c3c(N/N=C/c4ccc(Cl)cc4)ncnc32)cc1
InChIInChI=1S/C20H17ClN6OS/c1-28-16-9-7-15(8-10-16)27-19-17(20(26-27)29-2)18(22-12-23-19)25-24-11-13-3-5-14(21)6-4-13/h3-12H,1-2H3,(H,22,23,25)/b24-11+
InChIKeyVQYGQJWABOECJZ-BHGWPJFGSA-N
XLogP4.65
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.92
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-phenylamino)-3-(4-methoxy-phenylamino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327828
4-N-(3-chlorophenyl)-3-N-[(3-methoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 5327837
4-N-(3-chlorophenyl)-3-N-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 5327838
1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 656061
1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70682836
3-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 70687065
N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70687067
N-[(E)-(4-bromophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70693355
N-[(E)-(3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70695458
2-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 136238817
4-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 136238818
1-(4-methoxyphenyl)-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine (2)
CID 85714874

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 70697470) is N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(-n2nc(SC)c3c(N/N=C/c4ccc(Cl)cc4)ncnc32)cc1.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VQYGQJWABOECJZ-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H17ClN6OS/c1-28-16-9-7-15(8-10-16)27-19-17(20(26-27)29-2)18(22-12-23-19)25-24-11-13-3-5-14(21)6-4-13/h3-12H,1-2H3,(H,22,23,25)/b24-11+.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 424.92 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 70697470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).