N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide

C28H27F3N8O2 — CID 77397913

About N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide

N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 77397913) has the molecular formula C28H27F3N8O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 77397913
• Molecular Formula: C28H27F3N8O2
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.22
• IUPAC Name: N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(N5CC6CC5CN6C)nc34)c2)cc1C(F)(F)F
• InChI: InChI=1S/C28H27F3N8O2/c1-15-4-5-16(26(40)35-17-6-7-23(41-3)20(9-17)28(29,30)31)8-21(15)36-25-24-22(33-14-34-25)11-32-27(37-24)39-13-18-10-19(39)12-38(18)2/h4-9,11,14,18-19H,10,12-13H2,1-3H3,(H,35,40)(H,33,34,36)
• InChIKey: VAWXXZSPNUXHLH-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?

The IUPAC name of N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide (CID 77397913) is N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide is COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(N5CC6CC5CN6C)nc34)c2)cc1C(F)(F)F.

What is the InChIKey of N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?

The InChIKey is VAWXXZSPNUXHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O2/c1-15-4-5-16(26(40)35-17-6-7-23(41-3)20(9-17)28(29,30)31)8-21(15)36-25-24-22(33-14-34-25)11-32-27(37-24)39-13-18-10-19(39)12-38(18)2/h4-9,11,14,18-19H,10,12-13H2,1-3H3,(H,35,40)(H,33,34,36).

What are the key properties of N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?

N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 564.57 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 77397913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).