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

C19H24F3N7O2 — CID 146194124

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

(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146194124) has the molecular formula C19H24F3N7O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
• PubChem CID: 146194124
• Molecular Formula: C19H24F3N7O2
• Molecular Weight: 439.44 g/mol
• Exact Mass: 439.19
• IUPAC Name: (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
• SMILES: COC(C)[C@H]1C(=O)Nc2c(C)nc(NC3CC(n4ccc(C(F)(F)F)n4)C3)nc2N1C
• InChI: InChI=1S/C19H24F3N7O2/c1-9-14-16(28(3)15(10(2)31-4)17(30)25-14)26-18(23-9)24-11-7-12(8-11)29-6-5-13(27-29)19(20,21)22/h5-6,10-12,15H,7-8H2,1-4H3,(H,25,30)(H,23,24,26)/t10?,11?,12?,15-/m0/s1
• InChIKey: PWMOCSROBYMWMD-DLZGIZMMSA-N
• XLogP: 2.61
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.44
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?

The IUPAC name of (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146194124) is (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

What is the SMILES notation for (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?

The canonical SMILES for (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is COC(C)[C@H]1C(=O)Nc2c(C)nc(NC3CC(n4ccc(C(F)(F)F)n4)C3)nc2N1C.

What is the InChIKey of (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?

The InChIKey is PWMOCSROBYMWMD-DLZGIZMMSA-N. The full InChI is InChI=1S/C19H24F3N7O2/c1-9-14-16(28(3)15(10(2)31-4)17(30)25-14)26-18(23-9)24-11-7-12(8-11)29-6-5-13(27-29)19(20,21)22/h5-6,10-12,15H,7-8H2,1-4H3,(H,25,30)(H,23,24,26)/t10?,11?,12?,15-/m0/s1.

What are the key properties of (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?

(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 439.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[3-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).