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

C23H24F3N7O2 — CID 146203699

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

(7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 146203699) has the molecular formula C23H24F3N7O2 and a molecular weight of 487.49 g/mol. Its IUPAC name is (7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: (7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
• PubChem CID: 146203699
• Molecular Formula: C23H24F3N7O2
• Molecular Weight: 487.49 g/mol
• Exact Mass: 487.19
• IUPAC Name: (7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
• SMILES: C=C(OC)[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4ccc(C(F)(F)F)cc4)c3)nc2N1C
• InChI: InChI=1S/C23H24F3N7O2/c1-13-18-20(32(3)19(14(2)35-4)21(34)30-18)31-22(29-13)27-9-16-10-28-33(12-16)11-15-5-7-17(8-6-15)23(24,25)26/h5-8,10,12,19H,2,9,11H2,1,3-4H3,(H,30,34)(H,27,29,31)/t19-/m0/s1
• InChIKey: TUHKUZYEJCMXCB-IBGZPJMESA-N
• XLogP: 3.58
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.49
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 146203699) is (7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

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

The canonical SMILES for (7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is C=C(OC)[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4ccc(C(F)(F)F)cc4)c3)nc2N1C.

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

The InChIKey is TUHKUZYEJCMXCB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24F3N7O2/c1-13-18-20(32(3)19(14(2)35-4)21(34)30-18)31-22(29-13)27-9-16-10-28-33(12-16)11-15-5-7-17(8-6-15)23(24,25)26/h5-8,10,12,19H,2,9,11H2,1,3-4H3,(H,30,34)(H,27,29,31)/t19-/m0/s1.

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

(7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 487.49 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146203699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).