N-[1-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]formamide

C26H27F3N6O2 — CID 177149908

About N-[1-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]formamide

N-[1-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]formamide (PubChem CID 177149908) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is N-[1-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]formamide.

Molecular Properties

• Compound Name: N-[1-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]formamide
• PubChem CID: 177149908
• Molecular Formula: C26H27F3N6O2
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.21
• IUPAC Name: N-[1-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]formamide
• SMILES: N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC4C(NC=O)C(C1)C4(C3)C2
• InChI: InChI=1S/C26H27F3N6O2/c27-26(28,29)37-20-4-2-1-3-16(20)10-31-23-32-11-17(9-30)22(35-23)33-13-24-6-15-5-18-21(34-14-36)19(8-24)25(18,7-15)12-24/h1-4,11,14-15,18-19,21H,5-8,10,12-13H2,(H,34,36)(H2,31,32,33,35)
• InChIKey: BNWMAIWEOPXQPC-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 111.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]formamide?

The IUPAC name of N-[1-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]formamide (CID 177149908) is N-[1-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]formamide.

What is the SMILES notation for N-[1-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]formamide?

The canonical SMILES for N-[1-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]formamide is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC4C(NC=O)C(C1)C4(C3)C2.

What is the InChIKey of N-[1-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]formamide?

The InChIKey is BNWMAIWEOPXQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c27-26(28,29)37-20-4-2-1-3-16(20)10-31-23-32-11-17(9-30)22(35-23)33-13-24-6-15-5-18-21(34-14-36)19(8-24)25(18,7-15)12-24/h1-4,11,14-15,18-19,21H,5-8,10,12-13H2,(H,34,36)(H2,31,32,33,35).

What are the key properties of N-[1-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]formamide?

N-[1-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]formamide has a molecular weight of 512.54 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]formamide is sourced from PubChem (CID 177149908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).