(7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane

C22H32F3N5O3 — CID 161040999

IUPAC(7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane
SMILESC.C.C.Cc1nc(NC2CC(Oc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@@H](CO)N2C
InChIInChI=1S/C19H20F3N5O3.3CH4/c1-8-16-17(27(2)14(7-28)18(29)25-16)26-19(23-8)24-9-3-10(4-9)30-11-5-12(20)15(22)13(21)6-11;;;/h5-6,9-10,14,28H,3-4,7H2,1-2H3,(H,25,29)(H,23,24,26);3*1H4/t9?,10?,14-;;;/m1.../s1
InChIKeyUAWNPJSJASXJRP-MJRKQKSDSA-N
MW471.52 g/mol
LogP3.88
Rot. Bonds5

About (7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane

(7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane (PubChem CID 161040999) has the molecular formula C22H32F3N5O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is (7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane.

Molecular Properties

Compound Name(7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane
PubChem CID161040999
Molecular FormulaC22H32F3N5O3
Molecular Weight471.52 g/mol
Exact Mass471.25
IUPAC Name(7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane
SMILESC.C.C.Cc1nc(NC2CC(Oc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@@H](CO)N2C
InChIInChI=1S/C19H20F3N5O3.3CH4/c1-8-16-17(27(2)14(7-28)18(29)25-16)26-19(23-8)24-9-3-10(4-9)30-11-5-12(20)15(22)13(21)6-11;;;/h5-6,9-10,14,28H,3-4,7H2,1-2H3,(H,25,29)(H,23,24,26);3*1H4/t9?,10?,14-;;;/m1.../s1
InChIKeyUAWNPJSJASXJRP-MJRKQKSDSA-N
XLogP3.88
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane?
The IUPAC name of (7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane (CID 161040999) is (7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane.
What is the SMILES notation for (7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane?
The canonical SMILES for (7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane is C.C.C.Cc1nc(NC2CC(Oc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@@H](CO)N2C.
What is the InChIKey of (7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane?
The InChIKey is UAWNPJSJASXJRP-MJRKQKSDSA-N. The full InChI is InChI=1S/C19H20F3N5O3.3CH4/c1-8-16-17(27(2)14(7-28)18(29)25-16)26-19(23-8)24-9-3-10(4-9)30-11-5-12(20)15(22)13(21)6-11;;;/h5-6,9-10,14,28H,3-4,7H2,1-2H3,(H,25,29)(H,23,24,26);3*1H4/t9?,10?,14-;;;/m1.../s1.
What are the key properties of (7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane?
(7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane has a molecular weight of 471.52 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane is sourced from PubChem (CID 161040999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).