butan-2-yl N-[[5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate

C30H37F3N6O2 — CID 143949273

About butan-2-yl N-[[5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate

butan-2-yl N-[[5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate (PubChem CID 143949273) has the molecular formula C30H37F3N6O2 and a molecular weight of 570.66 g/mol. Its IUPAC name is butan-2-yl N-[[5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate.

Molecular Properties

• Compound Name: butan-2-yl N-[[5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate
• PubChem CID: 143949273
• Molecular Formula: C30H37F3N6O2
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.29
• IUPAC Name: butan-2-yl N-[[5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate
• SMILES: CCC(C)OC(=O)NCC1C2CC3CC1CC(CNc1nc(NCc4ccccc4C(F)(F)F)ncc1C#N)(C3)C2
• InChI: InChI=1S/C30H37F3N6O2/c1-3-18(2)41-28(40)37-16-24-21-8-19-9-22(24)12-29(10-19,11-21)17-38-26-23(13-34)15-36-27(39-26)35-14-20-6-4-5-7-25(20)30(31,32)33/h4-7,15,18-19,21-22,24H,3,8-12,14,16-17H2,1-2H3,(H,37,40)(H2,35,36,38,39)
• InChIKey: QCNYQHYFUKHNBS-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 111.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of butan-2-yl N-[[5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate?

The IUPAC name of butan-2-yl N-[[5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate (CID 143949273) is butan-2-yl N-[[5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate.

What is the SMILES notation for butan-2-yl N-[[5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate?

The canonical SMILES for butan-2-yl N-[[5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate is CCC(C)OC(=O)NCC1C2CC3CC1CC(CNc1nc(NCc4ccccc4C(F)(F)F)ncc1C#N)(C3)C2.

What is the InChIKey of butan-2-yl N-[[5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate?

The InChIKey is QCNYQHYFUKHNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N6O2/c1-3-18(2)41-28(40)37-16-24-21-8-19-9-22(24)12-29(10-19,11-21)17-38-26-23(13-34)15-36-27(39-26)35-14-20-6-4-5-7-25(20)30(31,32)33/h4-7,15,18-19,21-22,24H,3,8-12,14,16-17H2,1-2H3,(H,37,40)(H2,35,36,38,39).

What are the key properties of butan-2-yl N-[[5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate?

butan-2-yl N-[[5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate has a molecular weight of 570.66 g/mol, XLogP of 6.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl N-[[5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate is sourced from PubChem (CID 143949273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).