3-[2-amino-9-[(4-amino-2-fluorophenyl)methyl]purin-6-yl]-2,4-difluorobenzonitrile

C19H12F3N7 — CID 175276787

IUPAC3-[2-amino-9-[(4-amino-2-fluorophenyl)methyl]purin-6-yl]-2,4-difluorobenzonitrile
SMILESN#Cc1ccc(F)c(-c2nc(N)nc3c2ncn3Cc2ccc(N)cc2F)c1F
InChIInChI=1S/C19H12F3N7/c20-12-4-2-9(6-23)15(22)14(12)16-17-18(28-19(25)27-16)29(8-26-17)7-10-1-3-11(24)5-13(10)21/h1-5,8H,7,24H2,(H2,25,27,28)
InChIKeyPYYBPRHHNCUEMP-UHFFFAOYSA-N
MW395.35 g/mol
LogP2.99
Rot. Bonds3

About 3-[2-amino-9-[(4-amino-2-fluorophenyl)methyl]purin-6-yl]-2,4-difluorobenzonitrile

3-[2-amino-9-[(4-amino-2-fluorophenyl)methyl]purin-6-yl]-2,4-difluorobenzonitrile (PubChem CID 175276787) has the molecular formula C19H12F3N7 and a molecular weight of 395.35 g/mol. Its IUPAC name is 3-[2-amino-9-[(4-amino-2-fluorophenyl)methyl]purin-6-yl]-2,4-difluorobenzonitrile.

Molecular Properties

Compound Name3-[2-amino-9-[(4-amino-2-fluorophenyl)methyl]purin-6-yl]-2,4-difluorobenzonitrile
PubChem CID175276787
Molecular FormulaC19H12F3N7
Molecular Weight395.35 g/mol
Exact Mass395.11
IUPAC Name3-[2-amino-9-[(4-amino-2-fluorophenyl)methyl]purin-6-yl]-2,4-difluorobenzonitrile
SMILESN#Cc1ccc(F)c(-c2nc(N)nc3c2ncn3Cc2ccc(N)cc2F)c1F
InChIInChI=1S/C19H12F3N7/c20-12-4-2-9(6-23)15(22)14(12)16-17-18(28-19(25)27-16)29(8-26-17)7-10-1-3-11(24)5-13(10)21/h1-5,8H,7,24H2,(H2,25,27,28)
InChIKeyPYYBPRHHNCUEMP-UHFFFAOYSA-N
XLogP2.99
TPSA119.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-9-[(4-amino-2-fluorophenyl)methyl]purin-6-yl]-2,4-difluorobenzonitrile?
The IUPAC name of 3-[2-amino-9-[(4-amino-2-fluorophenyl)methyl]purin-6-yl]-2,4-difluorobenzonitrile (CID 175276787) is 3-[2-amino-9-[(4-amino-2-fluorophenyl)methyl]purin-6-yl]-2,4-difluorobenzonitrile.
What is the SMILES notation for 3-[2-amino-9-[(4-amino-2-fluorophenyl)methyl]purin-6-yl]-2,4-difluorobenzonitrile?
The canonical SMILES for 3-[2-amino-9-[(4-amino-2-fluorophenyl)methyl]purin-6-yl]-2,4-difluorobenzonitrile is N#Cc1ccc(F)c(-c2nc(N)nc3c2ncn3Cc2ccc(N)cc2F)c1F.
What is the InChIKey of 3-[2-amino-9-[(4-amino-2-fluorophenyl)methyl]purin-6-yl]-2,4-difluorobenzonitrile?
The InChIKey is PYYBPRHHNCUEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N7/c20-12-4-2-9(6-23)15(22)14(12)16-17-18(28-19(25)27-16)29(8-26-17)7-10-1-3-11(24)5-13(10)21/h1-5,8H,7,24H2,(H2,25,27,28).
What are the key properties of 3-[2-amino-9-[(4-amino-2-fluorophenyl)methyl]purin-6-yl]-2,4-difluorobenzonitrile?
3-[2-amino-9-[(4-amino-2-fluorophenyl)methyl]purin-6-yl]-2,4-difluorobenzonitrile has a molecular weight of 395.35 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-9-[(4-amino-2-fluorophenyl)methyl]purin-6-yl]-2,4-difluorobenzonitrile is sourced from PubChem (CID 175276787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).