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

C20H23F3N6O3 — CID 146202678

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

(7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146202678) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
• PubChem CID: 146202678
• Molecular Formula: C20H23F3N6O3
• Molecular Weight: 452.44 g/mol
• Exact Mass: 452.18
• IUPAC Name: (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
• SMILES: Cc1nc(NC2CC(Oc3ccc(C(F)(F)F)nc3)C2)nc2c1NC(=O)[C@H]([C@@H](C)O)N2C
• InChI: InChI=1S/C20H23F3N6O3/c1-9-15-17(29(3)16(10(2)30)18(31)27-15)28-19(25-9)26-11-6-13(7-11)32-12-4-5-14(24-8-12)20(21,22)23/h4-5,8,10-11,13,16,30H,6-7H2,1-3H3,(H,27,31)(H,25,26,28)/t10-,11?,13?,16+/m1/s1
• InChIKey: SVZRWNUZGRUJFI-NOUVDNQPSA-N
• XLogP: 2.36
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.44
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146202678) is (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

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

The canonical SMILES for (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(Oc3ccc(C(F)(F)F)nc3)C2)nc2c1NC(=O)[C@H]([C@@H](C)O)N2C.

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

The InChIKey is SVZRWNUZGRUJFI-NOUVDNQPSA-N. The full InChI is InChI=1S/C20H23F3N6O3/c1-9-15-17(29(3)16(10(2)30)18(31)27-15)28-19(25-9)26-11-6-13(7-11)32-12-4-5-14(24-8-12)20(21,22)23/h4-5,8,10-11,13,16,30H,6-7H2,1-3H3,(H,27,31)(H,25,26,28)/t10-,11?,13?,16+/m1/s1.

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

(7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 452.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).