3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

C22H27N5O2 — CID 24864676

About 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 24864676) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 24864676
• Molecular Formula: C22H27N5O2
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.22
• IUPAC Name: 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
• SMILES: C[C@@H](Nc1nccc(Nc2c(N[C@H](C)C(C)(C)C)c(=O)c2=O)n1)c1ccccc1
• InChI: InChI=1S/C22H27N5O2/c1-13(15-9-7-6-8-10-15)24-21-23-12-11-16(27-21)26-18-17(19(28)20(18)29)25-14(2)22(3,4)5/h6-14,25H,1-5H3,(H2,23,24,26,27)/t13-,14-/m1/s1
• InChIKey: OFLBXEBHKITSOC-ZIAGYGMSSA-N
• XLogP: 3.84
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 24864676) is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

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

The canonical SMILES for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1nccc(Nc2c(N[C@H](C)C(C)(C)C)c(=O)c2=O)n1)c1ccccc1.

What is the InChIKey of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is OFLBXEBHKITSOC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-13(15-9-7-6-8-10-15)24-21-23-12-11-16(27-21)26-18-17(19(28)20(18)29)25-14(2)22(3,4)5/h6-14,25H,1-5H3,(H2,23,24,26,27)/t13-,14-/m1/s1.

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

3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 393.49 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 24864676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).