(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane

C24H34F3N5O2 — CID 167606952

About (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane (PubChem CID 167606952) has the molecular formula C24H34F3N5O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane.

Molecular Properties

• Compound Name: (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane
• PubChem CID: 167606952
• Molecular Formula: C24H34F3N5O2
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.27
• IUPAC Name: (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane
• SMILES: C.C.Cc1nc(CC2CC(Oc3ccc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
• InChI: InChI=1S/C22H26F3N5O2.2CH4/c1-11(2)19-21(31)29-18-12(3)27-16(28-20(18)30(19)4)9-13-7-15(8-13)32-17-6-5-14(10-26-17)22(23,24)25;;/h5-6,10-11,13,15,19H,7-9H2,1-4H3,(H,29,31);2*1H4/t13?,15?,19-;;/m0../s1
• InChIKey: KMVXWMVOLXOPAF-WPGVWBMHSA-N
• XLogP: 5.28
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane?

The IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane (CID 167606952) is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane.

What is the SMILES notation for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane?

The canonical SMILES for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane is C.C.Cc1nc(CC2CC(Oc3ccc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.

What is the InChIKey of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane?

The InChIKey is KMVXWMVOLXOPAF-WPGVWBMHSA-N. The full InChI is InChI=1S/C22H26F3N5O2.2CH4/c1-11(2)19-21(31)29-18-12(3)27-16(28-20(18)30(19)4)9-13-7-15(8-13)32-17-6-5-14(10-26-17)22(23,24)25;;/h5-6,10-11,13,15,19H,7-9H2,1-4H3,(H,29,31);2*1H4/t13?,15?,19-;;/m0../s1.

What are the key properties of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane?

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane has a molecular weight of 481.56 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane is sourced from PubChem (CID 167606952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).