(2-amino-4-butoxypteridin-6-yl) trifluoromethanesulfonate

C11H12F3N5O4S — CID 11462741

IUPAC(2-amino-4-butoxypteridin-6-yl) trifluoromethanesulfonate
SMILESCCCCOc1nc(N)nc2ncc(OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C11H12F3N5O4S/c1-2-3-4-22-9-7-8(18-10(15)19-9)16-5-6(17-7)23-24(20,21)11(12,13)14/h5H,2-4H2,1H3,(H2,15,16,18,19)
InChIKeyMKEDHHOPHJCMGH-UHFFFAOYSA-N
MW367.31 g/mol
LogP1.41
Rot. Bonds6

About (2-amino-4-butoxypteridin-6-yl) trifluoromethanesulfonate

(2-amino-4-butoxypteridin-6-yl) trifluoromethanesulfonate (PubChem CID 11462741) has the molecular formula C11H12F3N5O4S and a molecular weight of 367.31 g/mol. Its IUPAC name is (2-amino-4-butoxypteridin-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-amino-4-butoxypteridin-6-yl) trifluoromethanesulfonate
PubChem CID11462741
Molecular FormulaC11H12F3N5O4S
Molecular Weight367.31 g/mol
Exact Mass367.06
IUPAC Name(2-amino-4-butoxypteridin-6-yl) trifluoromethanesulfonate
SMILESCCCCOc1nc(N)nc2ncc(OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C11H12F3N5O4S/c1-2-3-4-22-9-7-8(18-10(15)19-9)16-5-6(17-7)23-24(20,21)11(12,13)14/h5H,2-4H2,1H3,(H2,15,16,18,19)
InChIKeyMKEDHHOPHJCMGH-UHFFFAOYSA-N
XLogP1.41
TPSA130.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-butoxypteridin-6-yl) trifluoromethanesulfonate?
The IUPAC name of (2-amino-4-butoxypteridin-6-yl) trifluoromethanesulfonate (CID 11462741) is (2-amino-4-butoxypteridin-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-amino-4-butoxypteridin-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-amino-4-butoxypteridin-6-yl) trifluoromethanesulfonate is CCCCOc1nc(N)nc2ncc(OS(=O)(=O)C(F)(F)F)nc12.
What is the InChIKey of (2-amino-4-butoxypteridin-6-yl) trifluoromethanesulfonate?
The InChIKey is MKEDHHOPHJCMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O4S/c1-2-3-4-22-9-7-8(18-10(15)19-9)16-5-6(17-7)23-24(20,21)11(12,13)14/h5H,2-4H2,1H3,(H2,15,16,18,19).
What are the key properties of (2-amino-4-butoxypteridin-6-yl) trifluoromethanesulfonate?
(2-amino-4-butoxypteridin-6-yl) trifluoromethanesulfonate has a molecular weight of 367.31 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-butoxypteridin-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11462741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).