(7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one

C20H23F3N6O2 — CID 146202424

IUPAC(7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(NC3CC(Oc4ccc(C(F)(F)F)nc4)C3)nc2N1C
InChIInChI=1S/C20H23F3N6O2/c1-4-14-18(30)27-16-10(2)25-19(28-17(16)29(14)3)26-11-7-13(8-11)31-12-5-6-15(24-9-12)20(21,22)23/h5-6,9,11,13-14H,4,7-8H2,1-3H3,(H,27,30)(H,25,26,28)/t11?,13?,14-/m0/s1
InChIKeyOLBQBFAWWXCBPF-UBHUBRDASA-N
MW436.44 g/mol
LogP3.39
Rot. Bonds5

About (7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one

(7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146202424) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is (7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146202424
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name(7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(NC3CC(Oc4ccc(C(F)(F)F)nc4)C3)nc2N1C
InChIInChI=1S/C20H23F3N6O2/c1-4-14-18(30)27-16-10(2)25-19(28-17(16)29(14)3)26-11-7-13(8-11)31-12-5-6-15(24-9-12)20(21,22)23/h5-6,9,11,13-14H,4,7-8H2,1-3H3,(H,27,30)(H,25,26,28)/t11?,13?,14-/m0/s1
InChIKeyOLBQBFAWWXCBPF-UBHUBRDASA-N
XLogP3.39
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146202424) is (7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one is CC[C@H]1C(=O)Nc2c(C)nc(NC3CC(Oc4ccc(C(F)(F)F)nc4)C3)nc2N1C.
What is the InChIKey of (7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is OLBQBFAWWXCBPF-UBHUBRDASA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-4-14-18(30)27-16-10(2)25-19(28-17(16)29(14)3)26-11-7-13(8-11)31-12-5-6-15(24-9-12)20(21,22)23/h5-6,9,11,13-14H,4,7-8H2,1-3H3,(H,27,30)(H,25,26,28)/t11?,13?,14-/m0/s1.
What are the key properties of (7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 436.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).