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

C26H29F3N6O3 — CID 58325197

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

2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetic acid (PubChem CID 58325197) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 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]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetic acid
• PubChem CID: 58325197
• Molecular Formula: C26H29F3N6O3
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.23
• IUPAC Name: 2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetic acid
• SMILES: N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NCC(=O)O)[C@@H](C3)C2
• InChI: InChI=1S/C26H29F3N6O3/c27-26(28,29)38-20-4-2-1-3-16(20)11-32-24-33-12-19(10-30)23(35-24)34-14-25-7-15-5-17(8-25)22(18(6-15)9-25)31-13-21(36)37/h1-4,12,15,17-18,22,31H,5-9,11,13-14H2,(H,36,37)(H2,32,33,34,35)/t15?,17-,18+,22?,25?
• InChIKey: FEVDOWNNHLNZKG-PQCKSWQPSA-N
• XLogP: 4.14
• TPSA: 132.19 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	530.55
LogP ≤ 5	4.14
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]acetic acid?

The IUPAC name of 2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetic acid (CID 58325197) is 2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetic acid.

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]acetic acid?

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

The InChIKey is FEVDOWNNHLNZKG-PQCKSWQPSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c27-26(28,29)38-20-4-2-1-3-16(20)11-32-24-33-12-19(10-30)23(35-24)34-14-25-7-15-5-17(8-25)22(18(6-15)9-25)31-13-21(36)37/h1-4,12,15,17-18,22,31H,5-9,11,13-14H2,(H,36,37)(H2,32,33,34,35)/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]acetic acid?

2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetic acid has a molecular weight of 530.55 g/mol, XLogP of 4.14, 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]acetic acid is sourced from PubChem (CID 58325197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).