N-[2-methoxy-5-(trifluoromethyl)phenyl]-3,4-dimethyl-5-[[6-[methyl(oxan-2-ylmethyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide

C30H32F3N7O3 — CID 129146811

About N-[2-methoxy-5-(trifluoromethyl)phenyl]-3,4-dimethyl-5-[[6-[methyl(oxan-2-ylmethyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide

N-[2-methoxy-5-(trifluoromethyl)phenyl]-3,4-dimethyl-5-[[6-[methyl(oxan-2-ylmethyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 129146811) has the molecular formula C30H32F3N7O3 and a molecular weight of 595.63 g/mol. Its IUPAC name is N-[2-methoxy-5-(trifluoromethyl)phenyl]-3,4-dimethyl-5-[[6-[methyl(oxan-2-ylmethyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-(trifluoromethyl)phenyl]-3,4-dimethyl-5-[[6-[methyl(oxan-2-ylmethyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 129146811
• Molecular Formula: C30H32F3N7O3
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.25
• IUPAC Name: N-[2-methoxy-5-(trifluoromethyl)phenyl]-3,4-dimethyl-5-[[6-[methyl(oxan-2-ylmethyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1ccc(C(F)(F)F)cc1NC(=O)c1cc(C)c(C)c(Nc2ncnc3cnc(N(C)CC4CCCCO4)nc23)c1
• InChI: InChI=1S/C30H32F3N7O3/c1-17-11-19(28(41)38-23-13-20(30(31,32)33)8-9-25(23)42-4)12-22(18(17)2)37-27-26-24(35-16-36-27)14-34-29(39-26)40(3)15-21-7-5-6-10-43-21/h8-9,11-14,16,21H,5-7,10,15H2,1-4H3,(H,38,41)(H,35,36,37)
• InChIKey: MZVQWWWKJYAQBA-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-3,4-dimethyl-5-[[6-[methyl(oxan-2-ylmethyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide (CID 129146811) is N-[2-methoxy-5-(trifluoromethyl)phenyl]-3,4-dimethyl-5-[[6-[methyl(oxan-2-ylmethyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide.

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

The canonical SMILES for N-[2-methoxy-5-(trifluoromethyl)phenyl]-3,4-dimethyl-5-[[6-[methyl(oxan-2-ylmethyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide is COc1ccc(C(F)(F)F)cc1NC(=O)c1cc(C)c(C)c(Nc2ncnc3cnc(N(C)CC4CCCCO4)nc23)c1.

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

The InChIKey is MZVQWWWKJYAQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O3/c1-17-11-19(28(41)38-23-13-20(30(31,32)33)8-9-25(23)42-4)12-22(18(17)2)37-27-26-24(35-16-36-27)14-34-29(39-26)40(3)15-21-7-5-6-10-43-21/h8-9,11-14,16,21H,5-7,10,15H2,1-4H3,(H,38,41)(H,35,36,37).

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

N-[2-methoxy-5-(trifluoromethyl)phenyl]-3,4-dimethyl-5-[[6-[methyl(oxan-2-ylmethyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 595.63 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-(trifluoromethyl)phenyl]-3,4-dimethyl-5-[[6-[methyl(oxan-2-ylmethyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 129146811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).