5-(3,4-difluorophenyl)-3-methyl-6-(pyridin-4-ylmethylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-4-imine

C18H14F2N6S — CID 135972848

IUPAC5-(3,4-difluorophenyl)-3-methyl-6-(pyridin-4-ylmethylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-4-imine
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCc2ccncc2)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C18H14F2N6S/c1-10-15-16(21)26(12-2-3-13(19)14(20)8-12)18(23-17(15)25-24-10)27-9-11-4-6-22-7-5-11/h2-8,21H,9H2,1H3,(H,24,25)/b21-16+
InChIKeyVEASJGSAODAVLK-LTGZKZEYSA-N
MW384.42 g/mol
LogP3.50
Rot. Bonds4

About 5-(3,4-difluorophenyl)-3-methyl-6-(pyridin-4-ylmethylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-4-imine

5-(3,4-difluorophenyl)-3-methyl-6-(pyridin-4-ylmethylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-4-imine (PubChem CID 135972848) has the molecular formula C18H14F2N6S and a molecular weight of 384.42 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-3-methyl-6-(pyridin-4-ylmethylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-4-imine.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-3-methyl-6-(pyridin-4-ylmethylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-4-imine
PubChem CID135972848
Molecular FormulaC18H14F2N6S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name5-(3,4-difluorophenyl)-3-methyl-6-(pyridin-4-ylmethylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-4-imine
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCc2ccncc2)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C18H14F2N6S/c1-10-15-16(21)26(12-2-3-13(19)14(20)8-12)18(23-17(15)25-24-10)27-9-11-4-6-22-7-5-11/h2-8,21H,9H2,1H3,(H,24,25)/b21-16+
InChIKeyVEASJGSAODAVLK-LTGZKZEYSA-N
XLogP3.50
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-3-methyl-6-(pyridin-4-ylmethylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-4-imine?
The IUPAC name of 5-(3,4-difluorophenyl)-3-methyl-6-(pyridin-4-ylmethylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-4-imine (CID 135972848) is 5-(3,4-difluorophenyl)-3-methyl-6-(pyridin-4-ylmethylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-4-imine.
What is the SMILES notation for 5-(3,4-difluorophenyl)-3-methyl-6-(pyridin-4-ylmethylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-4-imine?
The canonical SMILES for 5-(3,4-difluorophenyl)-3-methyl-6-(pyridin-4-ylmethylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-4-imine is [H]/N=c1\c2c(C)[nH]nc2nc(SCc2ccncc2)n1-c1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-3-methyl-6-(pyridin-4-ylmethylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-4-imine?
The InChIKey is VEASJGSAODAVLK-LTGZKZEYSA-N. The full InChI is InChI=1S/C18H14F2N6S/c1-10-15-16(21)26(12-2-3-13(19)14(20)8-12)18(23-17(15)25-24-10)27-9-11-4-6-22-7-5-11/h2-8,21H,9H2,1H3,(H,24,25)/b21-16+.
What are the key properties of 5-(3,4-difluorophenyl)-3-methyl-6-(pyridin-4-ylmethylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-4-imine?
5-(3,4-difluorophenyl)-3-methyl-6-(pyridin-4-ylmethylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-4-imine has a molecular weight of 384.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-3-methyl-6-(pyridin-4-ylmethylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-4-imine is sourced from PubChem (CID 135972848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).