(7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one

C23H28F3N5O3 — CID 157437342

IUPAC(7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
SMILESCC[C@](C)(O)[C@@H]1C(=O)Nc2c(C)nc(CC3CC(Oc4ccc(C(F)(F)F)nc4)C3)nc2N1C
InChIInChI=1S/C23H28F3N5O3/c1-5-22(3,33)19-21(32)30-18-12(2)28-17(29-20(18)31(19)4)10-13-8-15(9-13)34-14-6-7-16(27-11-14)23(24,25)26/h6-7,11,13,15,19,33H,5,8-10H2,1-4H3,(H,30,32)/t13?,15?,19-,22-/m0/s1
InChIKeyOYWPTZGEGXKHMU-OWODTBFUSA-N
MW479.50 g/mol
LogP3.52
Rot. Bonds6

About (7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one

(7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 157437342) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is (7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID157437342
Molecular FormulaC23H28F3N5O3
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC Name(7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
SMILESCC[C@](C)(O)[C@@H]1C(=O)Nc2c(C)nc(CC3CC(Oc4ccc(C(F)(F)F)nc4)C3)nc2N1C
InChIInChI=1S/C23H28F3N5O3/c1-5-22(3,33)19-21(32)30-18-12(2)28-17(29-20(18)31(19)4)10-13-8-15(9-13)34-14-6-7-16(27-11-14)23(24,25)26/h6-7,11,13,15,19,33H,5,8-10H2,1-4H3,(H,30,32)/t13?,15?,19-,22-/m0/s1
InChIKeyOYWPTZGEGXKHMU-OWODTBFUSA-N
XLogP3.52
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of (7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one (CID 157437342) is (7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one is CC[C@](C)(O)[C@@H]1C(=O)Nc2c(C)nc(CC3CC(Oc4ccc(C(F)(F)F)nc4)C3)nc2N1C.
What is the InChIKey of (7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is OYWPTZGEGXKHMU-OWODTBFUSA-N. The full InChI is InChI=1S/C23H28F3N5O3/c1-5-22(3,33)19-21(32)30-18-12(2)28-17(29-20(18)31(19)4)10-13-8-15(9-13)34-14-6-7-16(27-11-14)23(24,25)26/h6-7,11,13,15,19,33H,5,8-10H2,1-4H3,(H,30,32)/t13?,15?,19-,22-/m0/s1.
What are the key properties of (7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
(7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 479.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 157437342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).