1-[3-(benzylamino)-4-[(4-fluorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol

C22H22FN5OS — CID 142715230

IUPAC1-[3-(benzylamino)-4-[(4-fluorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol
SMILESCSc1nc(Cc2ccc(F)cc2)c2c(NCc3ccccc3)nn(C(C)O)c2n1
InChIInChI=1S/C22H22FN5OS/c1-14(29)28-21-19(20(27-28)24-13-16-6-4-3-5-7-16)18(25-22(26-21)30-2)12-15-8-10-17(23)11-9-15/h3-11,14,29H,12-13H2,1-2H3,(H,24,27)
InChIKeyPNDKMGCMQASYBO-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.40
Rot. Bonds7

About 1-[3-(benzylamino)-4-[(4-fluorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol

1-[3-(benzylamino)-4-[(4-fluorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol (PubChem CID 142715230) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[3-(benzylamino)-4-[(4-fluorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol.

Molecular Properties

Compound Name1-[3-(benzylamino)-4-[(4-fluorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol
PubChem CID142715230
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC Name1-[3-(benzylamino)-4-[(4-fluorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol
SMILESCSc1nc(Cc2ccc(F)cc2)c2c(NCc3ccccc3)nn(C(C)O)c2n1
InChIInChI=1S/C22H22FN5OS/c1-14(29)28-21-19(20(27-28)24-13-16-6-4-3-5-7-16)18(25-22(26-21)30-2)12-15-8-10-17(23)11-9-15/h3-11,14,29H,12-13H2,1-2H3,(H,24,27)
InChIKeyPNDKMGCMQASYBO-UHFFFAOYSA-N
XLogP4.40
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylamino)-4-[(4-fluorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The IUPAC name of 1-[3-(benzylamino)-4-[(4-fluorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol (CID 142715230) is 1-[3-(benzylamino)-4-[(4-fluorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol.
What is the SMILES notation for 1-[3-(benzylamino)-4-[(4-fluorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The canonical SMILES for 1-[3-(benzylamino)-4-[(4-fluorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol is CSc1nc(Cc2ccc(F)cc2)c2c(NCc3ccccc3)nn(C(C)O)c2n1.
What is the InChIKey of 1-[3-(benzylamino)-4-[(4-fluorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The InChIKey is PNDKMGCMQASYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c1-14(29)28-21-19(20(27-28)24-13-16-6-4-3-5-7-16)18(25-22(26-21)30-2)12-15-8-10-17(23)11-9-15/h3-11,14,29H,12-13H2,1-2H3,(H,24,27).
What are the key properties of 1-[3-(benzylamino)-4-[(4-fluorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
1-[3-(benzylamino)-4-[(4-fluorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol has a molecular weight of 423.52 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylamino)-4-[(4-fluorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol is sourced from PubChem (CID 142715230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).