3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

C27H28N6O2 — CID 87691080

About 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 87691080) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 87691080
• Molecular Formula: C27H28N6O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
• SMILES: O=c1c(NCCC2CCCCC2)c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c1=O
• InChI: InChI=1S/C27H28N6O2/c34-25-23(29-16-10-18-4-2-1-3-5-18)24(26(25)35)32-22-13-17-30-27(33-22)31-21-8-6-19(7-9-21)20-11-14-28-15-12-20/h6-9,11-15,17-18,29H,1-5,10,16H2,(H2,30,31,32,33)
• InChIKey: WQORQICRCHOUGP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 108.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 87691080) is 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is O=c1c(NCCC2CCCCC2)c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c1=O.

What is the InChIKey of 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is WQORQICRCHOUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c34-25-23(29-16-10-18-4-2-1-3-5-18)24(26(25)35)32-22-13-17-30-27(33-22)31-21-8-6-19(7-9-21)20-11-14-28-15-12-20/h6-9,11-15,17-18,29H,1-5,10,16H2,(H2,30,31,32,33).

What are the key properties of 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 468.56 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87691080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).