tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

C29H36F2N6O3 — CID 58325085

About tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (PubChem CID 58325085) has the molecular formula C29H36F2N6O3 and a molecular weight of 554.64 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
• PubChem CID: 58325085
• Molecular Formula: C29H36F2N6O3
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.28
• IUPAC Name: tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)F)ncc1C#N)(C3)C2
• InChI: InChI=1S/C29H36F2N6O3/c1-28(2,3)40-27(38)36-23-19-8-17-9-20(23)12-29(10-17,11-19)16-35-24-21(13-32)15-34-26(37-24)33-14-18-6-4-5-7-22(18)39-25(30)31/h4-7,15,17,19-20,23,25H,8-12,14,16H2,1-3H3,(H,36,38)(H2,33,34,35,37)/t17?,19-,20+,23?,29?
• InChIKey: IIIGEKDJCJATMN-BEWJRCPWSA-N
• XLogP: 5.69
• TPSA: 121.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (CID 58325085) is tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is CC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)F)ncc1C#N)(C3)C2.

What is the InChIKey of tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?

The InChIKey is IIIGEKDJCJATMN-BEWJRCPWSA-N. The full InChI is InChI=1S/C29H36F2N6O3/c1-28(2,3)40-27(38)36-23-19-8-17-9-20(23)12-29(10-17,11-19)16-35-24-21(13-32)15-34-26(37-24)33-14-18-6-4-5-7-22(18)39-25(30)31/h4-7,15,17,19-20,23,25H,8-12,14,16H2,1-3H3,(H,36,38)(H2,33,34,35,37)/t17?,19-,20+,23?,29?.

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

tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate has a molecular weight of 554.64 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is sourced from PubChem (CID 58325085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).