5-[(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1-(1,3-thiazol-4-yl)pyridin-2-one

C26H21F3N6O2S — CID 177138309

About 5-[(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1-(1,3-thiazol-4-yl)pyridin-2-one

5-[(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1-(1,3-thiazol-4-yl)pyridin-2-one (PubChem CID 177138309) has the molecular formula C26H21F3N6O2S and a molecular weight of 538.56 g/mol. Its IUPAC name is 5-[(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1-(1,3-thiazol-4-yl)pyridin-2-one.

Molecular Properties

• Compound Name: 5-[(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1-(1,3-thiazol-4-yl)pyridin-2-one
• PubChem CID: 177138309
• Molecular Formula: C26H21F3N6O2S
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.14
• IUPAC Name: 5-[(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1-(1,3-thiazol-4-yl)pyridin-2-one
• SMILES: Cc1nc2nc(C3CCO[C@@H](c4ccc(=O)n(-c5cscn5)c4)C3)nc(C3=C=C(C(F)(F)F)C3)c2nc1C
• InChI: InChI=1S/C26H21F3N6O2S/c1-13-14(2)32-25-23(31-13)22(17-7-18(8-17)26(27,28)29)33-24(34-25)15-5-6-37-19(9-15)16-3-4-21(36)35(10-16)20-11-38-12-30-20/h3-4,10-12,15,19H,5-7,9H2,1-2H3/t15?,19-/m1/s1
• InChIKey: OGLGUAWYXWHFKG-XCWJXAQQSA-N
• XLogP: 5.15
• TPSA: 95.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1-(1,3-thiazol-4-yl)pyridin-2-one?

The IUPAC name of 5-[(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1-(1,3-thiazol-4-yl)pyridin-2-one (CID 177138309) is 5-[(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1-(1,3-thiazol-4-yl)pyridin-2-one.

What is the SMILES notation for 5-[(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1-(1,3-thiazol-4-yl)pyridin-2-one?

The canonical SMILES for 5-[(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1-(1,3-thiazol-4-yl)pyridin-2-one is Cc1nc2nc(C3CCO[C@@H](c4ccc(=O)n(-c5cscn5)c4)C3)nc(C3=C=C(C(F)(F)F)C3)c2nc1C.

What is the InChIKey of 5-[(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1-(1,3-thiazol-4-yl)pyridin-2-one?

The InChIKey is OGLGUAWYXWHFKG-XCWJXAQQSA-N. The full InChI is InChI=1S/C26H21F3N6O2S/c1-13-14(2)32-25-23(31-13)22(17-7-18(8-17)26(27,28)29)33-24(34-25)15-5-6-37-19(9-15)16-3-4-21(36)35(10-16)20-11-38-12-30-20/h3-4,10-12,15,19H,5-7,9H2,1-2H3/t15?,19-/m1/s1.

What are the key properties of 5-[(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1-(1,3-thiazol-4-yl)pyridin-2-one?

5-[(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1-(1,3-thiazol-4-yl)pyridin-2-one has a molecular weight of 538.56 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1-(1,3-thiazol-4-yl)pyridin-2-one is sourced from PubChem (CID 177138309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).