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

C20H18N6OS — CID 70695458

IUPACN-[(E)-(3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(/C=N/Nc2ncnc3c2c(SC)nn3-c2ccccc2)c1
InChIInChI=1S/C20H18N6OS/c1-27-16-10-6-7-14(11-16)12-23-24-18-17-19(22-13-21-18)26(25-20(17)28-2)15-8-4-3-5-9-15/h3-13H,1-2H3,(H,21,22,24)/b23-12+
InChIKeyUTOYMOBCBJZNSX-FSJBWODESA-N
MW390.47 g/mol
LogP3.99
Rot. Bonds6

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

N-[(E)-(3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 70695458) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[(E)-(3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-(3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID70695458
Molecular FormulaC20H18N6OS
Molecular Weight390.47 g/mol
Exact Mass390.13
IUPAC NameN-[(E)-(3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(/C=N/Nc2ncnc3c2c(SC)nn3-c2ccccc2)c1
InChIInChI=1S/C20H18N6OS/c1-27-16-10-6-7-14(11-16)12-23-24-18-17-19(22-13-21-18)26(25-20(17)28-2)15-8-4-3-5-9-15/h3-13H,1-2H3,(H,21,22,24)/b23-12+
InChIKeyUTOYMOBCBJZNSX-FSJBWODESA-N
XLogP3.99
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.99
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)-(3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(E)-(3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (CID 70695458) is N-[(E)-(3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(E)-(3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(E)-(3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(/C=N/Nc2ncnc3c2c(SC)nn3-c2ccccc2)c1.
What is the InChIKey of N-[(E)-(3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UTOYMOBCBJZNSX-FSJBWODESA-N. The full InChI is InChI=1S/C20H18N6OS/c1-27-16-10-6-7-14(11-16)12-23-24-18-17-19(22-13-21-18)26(25-20(17)28-2)15-8-4-3-5-9-15/h3-13H,1-2H3,(H,21,22,24)/b23-12+.
What are the key properties of N-[(E)-(3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[(E)-(3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 390.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 70695458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).