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

C18H20F3N7O2 — CID 146194864

IUPAC(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Oc3cnc(C(F)(F)F)nc3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C18H20F3N7O2/c1-8-13-14(28(3)9(2)15(29)26-13)27-17(24-8)25-10-4-11(5-10)30-12-6-22-16(23-7-12)18(19,20)21/h6-7,9-11H,4-5H2,1-3H3,(H,26,29)(H,24,25,27)/t9-,10?,11?/m0/s1
InChIKeyICLAHDWUMLSXTG-WHXUTIOJSA-N
MW423.40 g/mol
LogP2.39
Rot. Bonds4

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

(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146194864) has the molecular formula C18H20F3N7O2 and a molecular weight of 423.40 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146194864
Molecular FormulaC18H20F3N7O2
Molecular Weight423.40 g/mol
Exact Mass423.16
IUPAC Name(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Oc3cnc(C(F)(F)F)nc3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C18H20F3N7O2/c1-8-13-14(28(3)9(2)15(29)26-13)27-17(24-8)25-10-4-11(5-10)30-12-6-22-16(23-7-12)18(19,20)21/h6-7,9-11H,4-5H2,1-3H3,(H,26,29)(H,24,25,27)/t9-,10?,11?/m0/s1
InChIKeyICLAHDWUMLSXTG-WHXUTIOJSA-N
XLogP2.39
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-4,7,8-trimethyl-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)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146194864) is (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(Oc3cnc(C(F)(F)F)nc3)C2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is ICLAHDWUMLSXTG-WHXUTIOJSA-N. The full InChI is InChI=1S/C18H20F3N7O2/c1-8-13-14(28(3)9(2)15(29)26-13)27-17(24-8)25-10-4-11(5-10)30-12-6-22-16(23-7-12)18(19,20)21/h6-7,9-11H,4-5H2,1-3H3,(H,26,29)(H,24,25,27)/t9-,10?,11?/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 423.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).