2-amino-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfanylamino]phenyl]-8-propan-2-ylpteridin-7-one

C22H20F2N6OS — CID 154981089

IUPAC2-amino-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfanylamino]phenyl]-8-propan-2-ylpteridin-7-one
SMILESCC(C)n1c(=O)c(-c2ccc(NSCc3ccc(F)cc3)c(F)c2)nc2cnc(N)nc21
InChIInChI=1S/C22H20F2N6OS/c1-12(2)30-20-18(10-26-22(25)28-20)27-19(21(30)31)14-5-8-17(16(24)9-14)29-32-11-13-3-6-15(23)7-4-13/h3-10,12,29H,11H2,1-2H3,(H2,25,26,28)
InChIKeyHTPNWTPRFAAOBM-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.56
Rot. Bonds6

About 2-amino-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfanylamino]phenyl]-8-propan-2-ylpteridin-7-one

2-amino-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfanylamino]phenyl]-8-propan-2-ylpteridin-7-one (PubChem CID 154981089) has the molecular formula C22H20F2N6OS and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-amino-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfanylamino]phenyl]-8-propan-2-ylpteridin-7-one.

Molecular Properties

Compound Name2-amino-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfanylamino]phenyl]-8-propan-2-ylpteridin-7-one
PubChem CID154981089
Molecular FormulaC22H20F2N6OS
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name2-amino-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfanylamino]phenyl]-8-propan-2-ylpteridin-7-one
SMILESCC(C)n1c(=O)c(-c2ccc(NSCc3ccc(F)cc3)c(F)c2)nc2cnc(N)nc21
InChIInChI=1S/C22H20F2N6OS/c1-12(2)30-20-18(10-26-22(25)28-20)27-19(21(30)31)14-5-8-17(16(24)9-14)29-32-11-13-3-6-15(23)7-4-13/h3-10,12,29H,11H2,1-2H3,(H2,25,26,28)
InChIKeyHTPNWTPRFAAOBM-UHFFFAOYSA-N
XLogP4.56
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfanylamino]phenyl]-8-propan-2-ylpteridin-7-one?
The IUPAC name of 2-amino-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfanylamino]phenyl]-8-propan-2-ylpteridin-7-one (CID 154981089) is 2-amino-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfanylamino]phenyl]-8-propan-2-ylpteridin-7-one.
What is the SMILES notation for 2-amino-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfanylamino]phenyl]-8-propan-2-ylpteridin-7-one?
The canonical SMILES for 2-amino-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfanylamino]phenyl]-8-propan-2-ylpteridin-7-one is CC(C)n1c(=O)c(-c2ccc(NSCc3ccc(F)cc3)c(F)c2)nc2cnc(N)nc21.
What is the InChIKey of 2-amino-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfanylamino]phenyl]-8-propan-2-ylpteridin-7-one?
The InChIKey is HTPNWTPRFAAOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6OS/c1-12(2)30-20-18(10-26-22(25)28-20)27-19(21(30)31)14-5-8-17(16(24)9-14)29-32-11-13-3-6-15(23)7-4-13/h3-10,12,29H,11H2,1-2H3,(H2,25,26,28).
What are the key properties of 2-amino-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfanylamino]phenyl]-8-propan-2-ylpteridin-7-one?
2-amino-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfanylamino]phenyl]-8-propan-2-ylpteridin-7-one has a molecular weight of 454.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfanylamino]phenyl]-8-propan-2-ylpteridin-7-one is sourced from PubChem (CID 154981089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).