2-(1-adamantyl)-N-[7-[3-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide

C26H29F3N4O4S — CID 59663595

About 2-(1-adamantyl)-N-[7-[3-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide

2-(1-adamantyl)-N-[7-[3-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 59663595) has the molecular formula C26H29F3N4O4S and a molecular weight of 550.60 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[7-[3-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-N-[7-[3-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
• PubChem CID: 59663595
• Molecular Formula: C26H29F3N4O4S
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.19
• IUPAC Name: 2-(1-adamantyl)-N-[7-[3-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
• SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(S(=O)(=O)c1cccc(OC(F)(F)F)c1)C2
• InChI: InChI=1S/C26H29F3N4O4S/c27-26(28,29)37-19-2-1-3-20(9-19)38(35,36)33-5-4-21-22(14-33)30-15-31-24(21)32-23(34)13-25-10-16-6-17(11-25)8-18(7-16)12-25/h1-3,9,15-18H,4-8,10-14H2,(H,30,31,32,34)
• InChIKey: FIODIBWBRAJBKI-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[7-[3-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?

The IUPAC name of 2-(1-adamantyl)-N-[7-[3-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (CID 59663595) is 2-(1-adamantyl)-N-[7-[3-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

What is the SMILES notation for 2-(1-adamantyl)-N-[7-[3-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?

The canonical SMILES for 2-(1-adamantyl)-N-[7-[3-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(S(=O)(=O)c1cccc(OC(F)(F)F)c1)C2.

What is the InChIKey of 2-(1-adamantyl)-N-[7-[3-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?

The InChIKey is FIODIBWBRAJBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4S/c27-26(28,29)37-19-2-1-3-20(9-19)38(35,36)33-5-4-21-22(14-33)30-15-31-24(21)32-23(34)13-25-10-16-6-17(11-25)8-18(7-16)12-25/h1-3,9,15-18H,4-8,10-14H2,(H,30,31,32,34).

What are the key properties of 2-(1-adamantyl)-N-[7-[3-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?

2-(1-adamantyl)-N-[7-[3-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 550.60 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-N-[7-[3-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 59663595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).