(7S)-8-ethyl-7-[(1S)-1-hydroxyethyl]-4-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one

C21H25F3N6O3 — CID 146202991

About (7S)-8-ethyl-7-[(1S)-1-hydroxyethyl]-4-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one

(7S)-8-ethyl-7-[(1S)-1-hydroxyethyl]-4-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146202991) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is (7S)-8-ethyl-7-[(1S)-1-hydroxyethyl]-4-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: (7S)-8-ethyl-7-[(1S)-1-hydroxyethyl]-4-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
• PubChem CID: 146202991
• Molecular Formula: C21H25F3N6O3
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.19
• IUPAC Name: (7S)-8-ethyl-7-[(1S)-1-hydroxyethyl]-4-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
• SMILES: CCN1c2nc(NC3CC(Oc4ccc(C(F)(F)F)nc4)C3)nc(C)c2NC(=O)[C@@H]1[C@H](C)O
• InChI: InChI=1S/C21H25F3N6O3/c1-4-30-17(11(3)31)19(32)28-16-10(2)26-20(29-18(16)30)27-12-7-14(8-12)33-13-5-6-15(25-9-13)21(22,23)24/h5-6,9,11-12,14,17,31H,4,7-8H2,1-3H3,(H,28,32)(H,26,27,29)/t11-,12?,14?,17-/m0/s1
• InChIKey: JSPHRPLSXVPKJY-OUZPVCTJSA-N
• XLogP: 2.75
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7S)-8-ethyl-7-[(1S)-1-hydroxyethyl]-4-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one?

The IUPAC name of (7S)-8-ethyl-7-[(1S)-1-hydroxyethyl]-4-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146202991) is (7S)-8-ethyl-7-[(1S)-1-hydroxyethyl]-4-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

What is the SMILES notation for (7S)-8-ethyl-7-[(1S)-1-hydroxyethyl]-4-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one?

The canonical SMILES for (7S)-8-ethyl-7-[(1S)-1-hydroxyethyl]-4-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one is CCN1c2nc(NC3CC(Oc4ccc(C(F)(F)F)nc4)C3)nc(C)c2NC(=O)[C@@H]1[C@H](C)O.

What is the InChIKey of (7S)-8-ethyl-7-[(1S)-1-hydroxyethyl]-4-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one?

The InChIKey is JSPHRPLSXVPKJY-OUZPVCTJSA-N. The full InChI is InChI=1S/C21H25F3N6O3/c1-4-30-17(11(3)31)19(32)28-16-10(2)26-20(29-18(16)30)27-12-7-14(8-12)33-13-5-6-15(25-9-13)21(22,23)24/h5-6,9,11-12,14,17,31H,4,7-8H2,1-3H3,(H,28,32)(H,26,27,29)/t11-,12?,14?,17-/m0/s1.

What are the key properties of (7S)-8-ethyl-7-[(1S)-1-hydroxyethyl]-4-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one?

(7S)-8-ethyl-7-[(1S)-1-hydroxyethyl]-4-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 466.46 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-8-ethyl-7-[(1S)-1-hydroxyethyl]-4-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).