3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

C24H25N7O4 — CID 87312268

About 3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 87312268) has the molecular formula C24H25N7O4 and a molecular weight of 475.51 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 87312268
• Molecular Formula: C24H25N7O4
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.20
• IUPAC Name: 3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
• SMILES: COc1ncc(-c2ccc(Nc3nccc(Nc4c(NC(C)(C)C)c(=O)c4=O)n3)cc2)c(OC)n1
• InChI: InChI=1S/C24H25N7O4/c1-24(2,3)31-18-17(19(32)20(18)33)28-16-10-11-25-22(29-16)27-14-8-6-13(7-9-14)15-12-26-23(35-5)30-21(15)34-4/h6-12,31H,1-5H3,(H2,25,27,28,29)
• InChIKey: HIUJRAHPRJXCCM-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 140.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 87312268) is 3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is COc1ncc(-c2ccc(Nc3nccc(Nc4c(NC(C)(C)C)c(=O)c4=O)n3)cc2)c(OC)n1.

What is the InChIKey of 3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is HIUJRAHPRJXCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4/c1-24(2,3)31-18-17(19(32)20(18)33)28-16-10-11-25-22(29-16)27-14-8-6-13(7-9-14)15-12-26-23(35-5)30-21(15)34-4/h6-12,31H,1-5H3,(H2,25,27,28,29).

What are the key properties of 3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 475.51 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87312268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).