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

C20H17FN6OS — CID 70687067

IUPACN-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-n2nc(SC)c3c(N/N=C/c4ccc(F)cc4)ncnc32)cc1
InChIInChI=1S/C20H17FN6OS/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+
InChIKeyXICFKEOIMOMSQY-BHGWPJFGSA-N
MW408.46 g/mol
LogP4.13
Rot. Bonds6

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

N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 70687067) has the molecular formula C20H17FN6OS and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID70687067
Molecular FormulaC20H17FN6OS
Molecular Weight408.46 g/mol
Exact Mass408.12
IUPAC NameN-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-n2nc(SC)c3c(N/N=C/c4ccc(F)cc4)ncnc32)cc1
InChIInChI=1S/C20H17FN6OS/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+
InChIKeyXICFKEOIMOMSQY-BHGWPJFGSA-N
XLogP4.13
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 70687067) is N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(-n2nc(SC)c3c(N/N=C/c4ccc(F)cc4)ncnc32)cc1.
What is the InChIKey of N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XICFKEOIMOMSQY-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H17FN6OS/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-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 408.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 70687067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).