5-tert-butyl-2-methoxy-N-[4-methyl-3-[[6-[methyl-[3-(methylamino)propyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]benzamide

C30H38N8O2 — CID 129147264

About 5-tert-butyl-2-methoxy-N-[4-methyl-3-[[6-[methyl-[3-(methylamino)propyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]benzamide

5-tert-butyl-2-methoxy-N-[4-methyl-3-[[6-[methyl-[3-(methylamino)propyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 129147264) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxy-N-[4-methyl-3-[[6-[methyl-[3-(methylamino)propyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 5-tert-butyl-2-methoxy-N-[4-methyl-3-[[6-[methyl-[3-(methylamino)propyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]benzamide
• PubChem CID: 129147264
• Molecular Formula: C30H38N8O2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.31
• IUPAC Name: 5-tert-butyl-2-methoxy-N-[4-methyl-3-[[6-[methyl-[3-(methylamino)propyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]benzamide
• SMILES: CNCCCN(C)c1ncc2ncnc(Nc3cc(NC(=O)c4cc(C(C)(C)C)ccc4OC)ccc3C)c2n1
• InChI: InChI=1S/C30H38N8O2/c1-19-9-11-21(35-28(39)22-15-20(30(2,3)4)10-12-25(22)40-7)16-23(19)36-27-26-24(33-18-34-27)17-32-29(37-26)38(6)14-8-13-31-5/h9-12,15-18,31H,8,13-14H2,1-7H3,(H,35,39)(H,33,34,36)
• InChIKey: SLBHCSCIUBLASO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 117.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methoxy-N-[4-methyl-3-[[6-[methyl-[3-(methylamino)propyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]benzamide?

The IUPAC name of 5-tert-butyl-2-methoxy-N-[4-methyl-3-[[6-[methyl-[3-(methylamino)propyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]benzamide (CID 129147264) is 5-tert-butyl-2-methoxy-N-[4-methyl-3-[[6-[methyl-[3-(methylamino)propyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]benzamide.

What is the SMILES notation for 5-tert-butyl-2-methoxy-N-[4-methyl-3-[[6-[methyl-[3-(methylamino)propyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]benzamide?

The canonical SMILES for 5-tert-butyl-2-methoxy-N-[4-methyl-3-[[6-[methyl-[3-(methylamino)propyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]benzamide is CNCCCN(C)c1ncc2ncnc(Nc3cc(NC(=O)c4cc(C(C)(C)C)ccc4OC)ccc3C)c2n1.

What is the InChIKey of 5-tert-butyl-2-methoxy-N-[4-methyl-3-[[6-[methyl-[3-(methylamino)propyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]benzamide?

The InChIKey is SLBHCSCIUBLASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-19-9-11-21(35-28(39)22-15-20(30(2,3)4)10-12-25(22)40-7)16-23(19)36-27-26-24(33-18-34-27)17-32-29(37-26)38(6)14-8-13-31-5/h9-12,15-18,31H,8,13-14H2,1-7H3,(H,35,39)(H,33,34,36).

What are the key properties of 5-tert-butyl-2-methoxy-N-[4-methyl-3-[[6-[methyl-[3-(methylamino)propyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]benzamide?

5-tert-butyl-2-methoxy-N-[4-methyl-3-[[6-[methyl-[3-(methylamino)propyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 542.69 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-methoxy-N-[4-methyl-3-[[6-[methyl-[3-(methylamino)propyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 129147264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).