(7S)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one

C20H24F3N7O3 — CID 146202425

IUPAC(7S)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one
SMILESCOC[C@@]1(C)C(=O)Nc2c(C)nc(NC3CC(Oc4cnc(C(F)(F)F)nc4)C3)nc2N1C
InChIInChI=1S/C20H24F3N7O3/c1-10-14-15(30(3)19(2,9-32-4)17(31)28-14)29-18(26-10)27-11-5-12(6-11)33-13-7-24-16(25-8-13)20(21,22)23/h7-8,11-12H,5-6,9H2,1-4H3,(H,28,31)(H,26,27,29)/t11?,12?,19-/m0/s1
InChIKeyOJLHUSUVLUOUSU-VZMMOFHHSA-N
MW467.45 g/mol
LogP2.41
Rot. Bonds6

About (7S)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one

(7S)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one (PubChem CID 146202425) has the molecular formula C20H24F3N7O3 and a molecular weight of 467.45 g/mol. Its IUPAC name is (7S)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one
PubChem CID146202425
Molecular FormulaC20H24F3N7O3
Molecular Weight467.45 g/mol
Exact Mass467.19
IUPAC Name(7S)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one
SMILESCOC[C@@]1(C)C(=O)Nc2c(C)nc(NC3CC(Oc4cnc(C(F)(F)F)nc4)C3)nc2N1C
InChIInChI=1S/C20H24F3N7O3/c1-10-14-15(30(3)19(2,9-32-4)17(31)28-14)29-18(26-10)27-11-5-12(6-11)33-13-7-24-16(25-8-13)20(21,22)23/h7-8,11-12H,5-6,9H2,1-4H3,(H,28,31)(H,26,27,29)/t11?,12?,19-/m0/s1
InChIKeyOJLHUSUVLUOUSU-VZMMOFHHSA-N
XLogP2.41
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one?
The IUPAC name of (7S)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one (CID 146202425) is (7S)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one.
What is the SMILES notation for (7S)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one?
The canonical SMILES for (7S)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one is COC[C@@]1(C)C(=O)Nc2c(C)nc(NC3CC(Oc4cnc(C(F)(F)F)nc4)C3)nc2N1C.
What is the InChIKey of (7S)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one?
The InChIKey is OJLHUSUVLUOUSU-VZMMOFHHSA-N. The full InChI is InChI=1S/C20H24F3N7O3/c1-10-14-15(30(3)19(2,9-32-4)17(31)28-14)29-18(26-10)27-11-5-12(6-11)33-13-7-24-16(25-8-13)20(21,22)23/h7-8,11-12H,5-6,9H2,1-4H3,(H,28,31)(H,26,27,29)/t11?,12?,19-/m0/s1.
What are the key properties of (7S)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one?
(7S)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one has a molecular weight of 467.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one is sourced from PubChem (CID 146202425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).