2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetamide

C26H30F3N7O2 — CID 58325139

About 2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetamide

2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetamide (PubChem CID 58325139) has the molecular formula C26H30F3N7O2 and a molecular weight of 529.57 g/mol. Its IUPAC name is 2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetamide
• PubChem CID: 58325139
• Molecular Formula: C26H30F3N7O2
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.24
• IUPAC Name: 2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetamide
• SMILES: N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NCC(N)=O)[C@@H](C3)C2
• InChI: InChI=1S/C26H30F3N7O2/c27-26(28,29)38-20-4-2-1-3-16(20)11-33-24-34-12-19(10-30)23(36-24)35-14-25-7-15-5-17(8-25)22(18(6-15)9-25)32-13-21(31)37/h1-4,12,15,17-18,22,32H,5-9,11,13-14H2,(H2,31,37)(H2,33,34,35,36)/t15?,17-,18+,22?,25?
• InChIKey: TYDLWCXBRWODHT-PQCKSWQPSA-N
• XLogP: 3.54
• TPSA: 137.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetamide?

The IUPAC name of 2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetamide (CID 58325139) is 2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetamide.

What is the SMILES notation for 2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetamide?

The canonical SMILES for 2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetamide is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NCC(N)=O)[C@@H](C3)C2.

What is the InChIKey of 2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetamide?

The InChIKey is TYDLWCXBRWODHT-PQCKSWQPSA-N. The full InChI is InChI=1S/C26H30F3N7O2/c27-26(28,29)38-20-4-2-1-3-16(20)11-33-24-34-12-19(10-30)23(36-24)35-14-25-7-15-5-17(8-25)22(18(6-15)9-25)32-13-21(31)37/h1-4,12,15,17-18,22,32H,5-9,11,13-14H2,(H2,31,37)(H2,33,34,35,36)/t15?,17-,18+,22?,25?.

What are the key properties of 2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetamide?

2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetamide has a molecular weight of 529.57 g/mol, XLogP of 3.54, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetamide is sourced from PubChem (CID 58325139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).