6-[4-amino-3-(methyliminomethyl)phenyl]-8-[3-(2-phenylethoxy)phenyl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one

C30H26F3N7O2 — CID 167272538

IUPAC6-[4-amino-3-(methyliminomethyl)phenyl]-8-[3-(2-phenylethoxy)phenyl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one
SMILESC/N=C/c1cc(-c2nc3cnc(NCC(F)(F)F)nc3n(-c3cccc(OCCc4ccccc4)c3)c2=O)ccc1N
InChIInChI=1S/C30H26F3N7O2/c1-35-16-21-14-20(10-11-24(21)34)26-28(41)40(27-25(38-26)17-36-29(39-27)37-18-30(31,32)33)22-8-5-9-23(15-22)42-13-12-19-6-3-2-4-7-19/h2-11,14-17H,12-13,18,34H2,1H3,(H,36,37,39)/b35-16+
InChIKeyLHHSVSFUYVVVTI-QNVXDBMFSA-N
MW573.58 g/mol
LogP5.07
Rot. Bonds9

About 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[3-(2-phenylethoxy)phenyl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one

6-[4-amino-3-(methyliminomethyl)phenyl]-8-[3-(2-phenylethoxy)phenyl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one (PubChem CID 167272538) has the molecular formula C30H26F3N7O2 and a molecular weight of 573.58 g/mol. Its IUPAC name is 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[3-(2-phenylethoxy)phenyl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one.

Molecular Properties

Compound Name6-[4-amino-3-(methyliminomethyl)phenyl]-8-[3-(2-phenylethoxy)phenyl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one
PubChem CID167272538
Molecular FormulaC30H26F3N7O2
Molecular Weight573.58 g/mol
Exact Mass573.21
IUPAC Name6-[4-amino-3-(methyliminomethyl)phenyl]-8-[3-(2-phenylethoxy)phenyl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one
SMILESC/N=C/c1cc(-c2nc3cnc(NCC(F)(F)F)nc3n(-c3cccc(OCCc4ccccc4)c3)c2=O)ccc1N
InChIInChI=1S/C30H26F3N7O2/c1-35-16-21-14-20(10-11-24(21)34)26-28(41)40(27-25(38-26)17-36-29(39-27)37-18-30(31,32)33)22-8-5-9-23(15-22)42-13-12-19-6-3-2-4-7-19/h2-11,14-17H,12-13,18,34H2,1H3,(H,36,37,39)/b35-16+
InChIKeyLHHSVSFUYVVVTI-QNVXDBMFSA-N
XLogP5.07
TPSA120.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[3-(2-phenylethoxy)phenyl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one?
The IUPAC name of 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[3-(2-phenylethoxy)phenyl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one (CID 167272538) is 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[3-(2-phenylethoxy)phenyl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one.
What is the SMILES notation for 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[3-(2-phenylethoxy)phenyl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one?
The canonical SMILES for 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[3-(2-phenylethoxy)phenyl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one is C/N=C/c1cc(-c2nc3cnc(NCC(F)(F)F)nc3n(-c3cccc(OCCc4ccccc4)c3)c2=O)ccc1N.
What is the InChIKey of 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[3-(2-phenylethoxy)phenyl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one?
The InChIKey is LHHSVSFUYVVVTI-QNVXDBMFSA-N. The full InChI is InChI=1S/C30H26F3N7O2/c1-35-16-21-14-20(10-11-24(21)34)26-28(41)40(27-25(38-26)17-36-29(39-27)37-18-30(31,32)33)22-8-5-9-23(15-22)42-13-12-19-6-3-2-4-7-19/h2-11,14-17H,12-13,18,34H2,1H3,(H,36,37,39)/b35-16+.
What are the key properties of 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[3-(2-phenylethoxy)phenyl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one?
6-[4-amino-3-(methyliminomethyl)phenyl]-8-[3-(2-phenylethoxy)phenyl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one has a molecular weight of 573.58 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[3-(2-phenylethoxy)phenyl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one is sourced from PubChem (CID 167272538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).