tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate

C26H32F3N7O4 — CID 165402867

About tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate

tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate (PubChem CID 165402867) has the molecular formula C26H32F3N7O4 and a molecular weight of 563.58 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
• PubChem CID: 165402867
• Molecular Formula: C26H32F3N7O4
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.25
• IUPAC Name: tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(N4CCOC(C#N)C4)n3)cc2)CC1O
• InChI: InChI=1S/C26H32F3N7O4/c1-25(2,3)40-24(38)33-20-8-9-35(15-21(20)37)17-6-4-16(5-7-17)32-23-31-13-19(26(27,28)29)22(34-23)36-10-11-39-18(12-30)14-36/h4-7,13,18,20-21,37H,8-11,14-15H2,1-3H3,(H,33,38)(H,31,32,34)
• InChIKey: ZGTGKRMGISUJBK-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 135.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate (CID 165402867) is tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(N4CCOC(C#N)C4)n3)cc2)CC1O.

What is the InChIKey of tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate?

The InChIKey is ZGTGKRMGISUJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O4/c1-25(2,3)40-24(38)33-20-8-9-35(15-21(20)37)17-6-4-16(5-7-17)32-23-31-13-19(26(27,28)29)22(34-23)36-10-11-39-18(12-30)14-36/h4-7,13,18,20-21,37H,8-11,14-15H2,1-3H3,(H,33,38)(H,31,32,34).

What are the key properties of tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate?

tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate has a molecular weight of 563.58 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate is sourced from PubChem (CID 165402867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).