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

C21H26F3N9O2 — CID 146194039

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

(7S)-7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 146194039) has the molecular formula C21H26F3N9O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is (7S)-7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: (7S)-7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
• PubChem CID: 146194039
• Molecular Formula: C21H26F3N9O2
• Molecular Weight: 493.49 g/mol
• Exact Mass: 493.22
• IUPAC Name: (7S)-7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
• SMILES: COCC[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4cc(C(F)(F)F)nn4C)c3)nc2N1C
• InChI: InChI=1S/C21H26F3N9O2/c1-12-17-18(31(2)15(5-6-35-4)19(34)28-17)29-20(27-12)25-8-13-9-26-33(10-13)11-14-7-16(21(22,23)24)30-32(14)3/h7,9-10,15H,5-6,8,11H2,1-4H3,(H,28,34)(H,25,27,29)/t15-/m0/s1
• InChIKey: DPNMAWNWWKNCFE-HNNXBMFYSA-N
• XLogP: 2.19
• TPSA: 115.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.49
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 146194039) is (7S)-7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

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

The canonical SMILES for (7S)-7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is COCC[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4cc(C(F)(F)F)nn4C)c3)nc2N1C.

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

The InChIKey is DPNMAWNWWKNCFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26F3N9O2/c1-12-17-18(31(2)15(5-6-35-4)19(34)28-17)29-20(27-12)25-8-13-9-26-33(10-13)11-14-7-16(21(22,23)24)30-32(14)3/h7,9-10,15H,5-6,8,11H2,1-4H3,(H,28,34)(H,25,27,29)/t15-/m0/s1.

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

(7S)-7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 493.49 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).