[4-[4-[3-methoxy-4-[[4-[2-methyl-6-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-1-adamantyl] N-methylcarbamate

C37H45F3N8O4 — CID 175532454

About [4-[4-[3-methoxy-4-[[4-[2-methyl-6-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-1-adamantyl] N-methylcarbamate

[4-[4-[3-methoxy-4-[[4-[2-methyl-6-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-1-adamantyl] N-methylcarbamate (PubChem CID 175532454) has the molecular formula C37H45F3N8O4 and a molecular weight of 722.81 g/mol. Its IUPAC name is [4-[4-[3-methoxy-4-[[4-[2-methyl-6-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-1-adamantyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[4-[3-methoxy-4-[[4-[2-methyl-6-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-1-adamantyl] N-methylcarbamate
• PubChem CID: 175532454
• Molecular Formula: C37H45F3N8O4
• Molecular Weight: 722.81 g/mol
• Exact Mass: 722.35
• IUPAC Name: [4-[4-[3-methoxy-4-[[4-[2-methyl-6-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-1-adamantyl] N-methylcarbamate
• SMILES: CNC(=O)OC12CC3CC(C1)C(N1CCN(c4ccc(Nc5ncc(C(F)(F)F)c(Nc6c(C)cccc6C(=O)NC)n5)c(OC)c4)CC1)C(C3)C2
• InChI: InChI=1S/C37H45F3N8O4/c1-21-6-5-7-26(33(49)41-2)30(21)45-32-27(37(38,39)40)20-43-34(46-32)44-28-9-8-25(16-29(28)51-4)47-10-12-48(13-11-47)31-23-14-22-15-24(31)19-36(17-22,18-23)52-35(50)42-3/h5-9,16,20,22-24,31H,10-15,17-19H2,1-4H3,(H,41,49)(H,42,50)(H2,43,44,45,46)
• InChIKey: GICQRNLPTYZDLW-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 132.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.81
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-methoxy-4-[[4-[2-methyl-6-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-1-adamantyl] N-methylcarbamate?

The IUPAC name of [4-[4-[3-methoxy-4-[[4-[2-methyl-6-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-1-adamantyl] N-methylcarbamate (CID 175532454) is [4-[4-[3-methoxy-4-[[4-[2-methyl-6-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-1-adamantyl] N-methylcarbamate.

What is the SMILES notation for [4-[4-[3-methoxy-4-[[4-[2-methyl-6-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-1-adamantyl] N-methylcarbamate?

The canonical SMILES for [4-[4-[3-methoxy-4-[[4-[2-methyl-6-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-1-adamantyl] N-methylcarbamate is CNC(=O)OC12CC3CC(C1)C(N1CCN(c4ccc(Nc5ncc(C(F)(F)F)c(Nc6c(C)cccc6C(=O)NC)n5)c(OC)c4)CC1)C(C3)C2.

What is the InChIKey of [4-[4-[3-methoxy-4-[[4-[2-methyl-6-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-1-adamantyl] N-methylcarbamate?

The InChIKey is GICQRNLPTYZDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3N8O4/c1-21-6-5-7-26(33(49)41-2)30(21)45-32-27(37(38,39)40)20-43-34(46-32)44-28-9-8-25(16-29(28)51-4)47-10-12-48(13-11-47)31-23-14-22-15-24(31)19-36(17-22,18-23)52-35(50)42-3/h5-9,16,20,22-24,31H,10-15,17-19H2,1-4H3,(H,41,49)(H,42,50)(H2,43,44,45,46).

What are the key properties of [4-[4-[3-methoxy-4-[[4-[2-methyl-6-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-1-adamantyl] N-methylcarbamate?

[4-[4-[3-methoxy-4-[[4-[2-methyl-6-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-1-adamantyl] N-methylcarbamate has a molecular weight of 722.81 g/mol, XLogP of 6.08, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3-methoxy-4-[[4-[2-methyl-6-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-1-adamantyl] N-methylcarbamate is sourced from PubChem (CID 175532454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).