4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane

C22H29F3N6O2 — CID 153355594

IUPAC4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane
SMILESCCC.Cc1nc(NC2CC(COc3ccc(C(F)(F)F)nc3)C2)nc2c1NC(=O)CN2C
InChIInChI=1S/C19H21F3N6O2.C3H8/c1-10-16-17(28(2)8-15(29)26-16)27-18(24-10)25-12-5-11(6-12)9-30-13-3-4-14(23-7-13)19(20,21)22;1-3-2/h3-4,7,11-12H,5-6,8-9H2,1-2H3,(H,26,29)(H,24,25,27);3H2,1-2H3
InChIKeyVUJPCKAVRCAZFJ-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.27
Rot. Bonds5

About 4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane

4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane (PubChem CID 153355594) has the molecular formula C22H29F3N6O2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane.

Molecular Properties

Compound Name4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane
PubChem CID153355594
Molecular FormulaC22H29F3N6O2
Molecular Weight466.51 g/mol
Exact Mass466.23
IUPAC Name4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane
SMILESCCC.Cc1nc(NC2CC(COc3ccc(C(F)(F)F)nc3)C2)nc2c1NC(=O)CN2C
InChIInChI=1S/C19H21F3N6O2.C3H8/c1-10-16-17(28(2)8-15(29)26-16)27-18(24-10)25-12-5-11(6-12)9-30-13-3-4-14(23-7-13)19(20,21)22;1-3-2/h3-4,7,11-12H,5-6,8-9H2,1-2H3,(H,26,29)(H,24,25,27);3H2,1-2H3
InChIKeyVUJPCKAVRCAZFJ-UHFFFAOYSA-N
XLogP4.27
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane?
The IUPAC name of 4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane (CID 153355594) is 4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane.
What is the SMILES notation for 4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane?
The canonical SMILES for 4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane is CCC.Cc1nc(NC2CC(COc3ccc(C(F)(F)F)nc3)C2)nc2c1NC(=O)CN2C.
What is the InChIKey of 4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane?
The InChIKey is VUJPCKAVRCAZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2.C3H8/c1-10-16-17(28(2)8-15(29)26-16)27-18(24-10)25-12-5-11(6-12)9-30-13-3-4-14(23-7-13)19(20,21)22;1-3-2/h3-4,7,11-12H,5-6,8-9H2,1-2H3,(H,26,29)(H,24,25,27);3H2,1-2H3.
What are the key properties of 4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane?
4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane has a molecular weight of 466.51 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane is sourced from PubChem (CID 153355594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).