1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

C20H18FN5OS — CID 142715244

IUPAC1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccccc1CNc1nc(SC)nc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C20H18FN5OS/c1-27-17-6-4-3-5-13(17)11-22-18-16-12-23-26(15-9-7-14(21)8-10-15)19(16)25-20(24-18)28-2/h3-10,12H,11H2,1-2H3,(H,22,24,25)
InChIKeySKIPBMVUJOROCQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.30
Rot. Bonds6

About 1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 142715244) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID142715244
Molecular FormulaC20H18FN5OS
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC Name1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccccc1CNc1nc(SC)nc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C20H18FN5OS/c1-27-17-6-4-3-5-13(17)11-22-18-16-12-23-26(15-9-7-14(21)8-10-15)19(16)25-20(24-18)28-2/h3-10,12H,11H2,1-2H3,(H,22,24,25)
InChIKeySKIPBMVUJOROCQ-UHFFFAOYSA-N
XLogP4.30
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-methylsulfanyl-N,1-diphenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 11840819
4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17016940
4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017044
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 10252303
N-[(2-methoxyphenyl)methyl]-1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 146059648
1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 72721627
1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 72721835
(2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135889551
2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 75444197
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine
CID 112950754
5-fluoro-2-methoxy-N-[(2-methoxyphenyl)methyl]aniline
CID 82539043
1-[4-[(3-methoxyphenyl)methylamino]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol
CID 142715265

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 142715244) is 1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is COc1ccccc1CNc1nc(SC)nc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SKIPBMVUJOROCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5OS/c1-27-17-6-4-3-5-13(17)11-22-18-16-12-23-26(15-9-7-14(21)8-10-15)19(16)25-20(24-18)28-2/h3-10,12H,11H2,1-2H3,(H,22,24,25).
What are the key properties of 1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 395.46 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 142715244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).