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

C27H28N6O2 — CID 87312469

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

3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 87312469) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 87312469
• Molecular Formula: C27H28N6O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
• SMILES: C[C@H](Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O)C1CCCCC1
• InChI: InChI=1S/C27H28N6O2/c1-17(18-5-3-2-4-6-18)30-23-24(26(35)25(23)34)32-22-13-16-29-27(33-22)31-21-9-7-19(8-10-21)20-11-14-28-15-12-20/h7-18,30H,2-6H2,1H3,(H2,29,31,32,33)/t17-/m0/s1
• InChIKey: VUTXICZTQPZIJC-KRWDZBQOSA-N
• XLogP: 5.00
• TPSA: 108.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• 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-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 87312469) is 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

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

The canonical SMILES for 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is C[C@H](Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O)C1CCCCC1.

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

The InChIKey is VUTXICZTQPZIJC-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-17(18-5-3-2-4-6-18)30-23-24(26(35)25(23)34)32-22-13-16-29-27(33-22)31-21-9-7-19(8-10-21)20-11-14-28-15-12-20/h7-18,30H,2-6H2,1H3,(H2,29,31,32,33)/t17-/m0/s1.

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

3-[[(1S)-1-cyclohexylethyl]amino]-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, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87312469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).