3-[[(1R)-1-cyclohexylethyl]amino]-4-[[2-[4-(4,6-dimethoxypyrimidin-2-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

C28H31N7O4 — CID 87312596

About 3-[[(1R)-1-cyclohexylethyl]amino]-4-[[2-[4-(4,6-dimethoxypyrimidin-2-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

3-[[(1R)-1-cyclohexylethyl]amino]-4-[[2-[4-(4,6-dimethoxypyrimidin-2-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 87312596) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 3-[[(1R)-1-cyclohexylethyl]amino]-4-[[2-[4-(4,6-dimethoxypyrimidin-2-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(1R)-1-cyclohexylethyl]amino]-4-[[2-[4-(4,6-dimethoxypyrimidin-2-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 87312596
• Molecular Formula: C28H31N7O4
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.24
• IUPAC Name: 3-[[(1R)-1-cyclohexylethyl]amino]-4-[[2-[4-(4,6-dimethoxypyrimidin-2-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
• SMILES: COc1cc(OC)nc(-c2ccc(Nc3nccc(Nc4c(N[C@H](C)C5CCCCC5)c(=O)c4=O)n3)cc2)n1
• InChI: InChI=1S/C28H31N7O4/c1-16(17-7-5-4-6-8-17)30-23-24(26(37)25(23)36)32-20-13-14-29-28(33-20)31-19-11-9-18(10-12-19)27-34-21(38-2)15-22(35-27)39-3/h9-17,30H,4-8H2,1-3H3,(H2,29,31,32,33)/t16-/m1/s1
• InChIKey: XPICSRMSCIPKRV-MRXNPFEDSA-N
• XLogP: 4.41
• TPSA: 140.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	4.41
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-[[(1R)-1-cyclohexylethyl]amino]-4-[[2-[4-(4,6-dimethoxypyrimidin-2-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(1R)-1-cyclohexylethyl]amino]-4-[[2-[4-(4,6-dimethoxypyrimidin-2-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 87312596) is 3-[[(1R)-1-cyclohexylethyl]amino]-4-[[2-[4-(4,6-dimethoxypyrimidin-2-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[(1R)-1-cyclohexylethyl]amino]-4-[[2-[4-(4,6-dimethoxypyrimidin-2-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[(1R)-1-cyclohexylethyl]amino]-4-[[2-[4-(4,6-dimethoxypyrimidin-2-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is COc1cc(OC)nc(-c2ccc(Nc3nccc(Nc4c(N[C@H](C)C5CCCCC5)c(=O)c4=O)n3)cc2)n1.

What is the InChIKey of 3-[[(1R)-1-cyclohexylethyl]amino]-4-[[2-[4-(4,6-dimethoxypyrimidin-2-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is XPICSRMSCIPKRV-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-16(17-7-5-4-6-8-17)30-23-24(26(37)25(23)36)32-20-13-14-29-28(33-20)31-19-11-9-18(10-12-19)27-34-21(38-2)15-22(35-27)39-3/h9-17,30H,4-8H2,1-3H3,(H2,29,31,32,33)/t16-/m1/s1.

What are the key properties of 3-[[(1R)-1-cyclohexylethyl]amino]-4-[[2-[4-(4,6-dimethoxypyrimidin-2-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

3-[[(1R)-1-cyclohexylethyl]amino]-4-[[2-[4-(4,6-dimethoxypyrimidin-2-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 529.60 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-cyclohexylethyl]amino]-4-[[2-[4-(4,6-dimethoxypyrimidin-2-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87312596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).