(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one

C20H24F3N7O3 — CID 146195386

IUPAC(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCO[C@H](C)[C@H]1C(=O)Nc2c(C)nc(NC3CC(Oc4cnc(C(F)(F)F)nc4)C3)nc2N1C
InChIInChI=1S/C20H24F3N7O3/c1-9-14-16(30(3)15(10(2)32-4)17(31)28-14)29-19(26-9)27-11-5-12(6-11)33-13-7-24-18(25-8-13)20(21,22)23/h7-8,10-12,15H,5-6H2,1-4H3,(H,28,31)(H,26,27,29)/t10-,11?,12?,15+/m1/s1
InChIKeyGOQUYMXJVAMXGZ-FLRBZUCHSA-N
MW467.45 g/mol
LogP2.41
Rot. Bonds6

About (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one

(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146195386) has the molecular formula C20H24F3N7O3 and a molecular weight of 467.45 g/mol. Its IUPAC name is (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146195386
Molecular FormulaC20H24F3N7O3
Molecular Weight467.45 g/mol
Exact Mass467.19
IUPAC Name(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCO[C@H](C)[C@H]1C(=O)Nc2c(C)nc(NC3CC(Oc4cnc(C(F)(F)F)nc4)C3)nc2N1C
InChIInChI=1S/C20H24F3N7O3/c1-9-14-16(30(3)15(10(2)32-4)17(31)28-14)29-19(26-9)27-11-5-12(6-11)33-13-7-24-18(25-8-13)20(21,22)23/h7-8,10-12,15H,5-6H2,1-4H3,(H,28,31)(H,26,27,29)/t10-,11?,12?,15+/m1/s1
InChIKeyGOQUYMXJVAMXGZ-FLRBZUCHSA-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

Analyze (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146195386) is (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one is CO[C@H](C)[C@H]1C(=O)Nc2c(C)nc(NC3CC(Oc4cnc(C(F)(F)F)nc4)C3)nc2N1C.
What is the InChIKey of (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is GOQUYMXJVAMXGZ-FLRBZUCHSA-N. The full InChI is InChI=1S/C20H24F3N7O3/c1-9-14-16(30(3)15(10(2)32-4)17(31)28-14)29-19(26-9)27-11-5-12(6-11)33-13-7-24-18(25-8-13)20(21,22)23/h7-8,10-12,15H,5-6H2,1-4H3,(H,28,31)(H,26,27,29)/t10-,11?,12?,15+/m1/s1.
What are the key properties of (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-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-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146195386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).