3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

C23H29N5O5 — CID 23624256

About 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 23624256) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 23624256
• Molecular Formula: C23H29N5O5
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.22
• IUPAC Name: 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
• SMILES: COc1cc(Nc2nccc(Nc3c(N[C@H](C)C(C)(C)C)c(=O)c3=O)n2)cc(OC)c1OC
• InChI: InChI=1S/C23H29N5O5/c1-12(23(2,3)4)25-17-18(20(30)19(17)29)27-16-8-9-24-22(28-16)26-13-10-14(31-5)21(33-7)15(11-13)32-6/h8-12,25H,1-7H3,(H2,24,26,27,28)/t12-/m1/s1
• InChIKey: MVZRHVDFODTTPE-GFCCVEGCSA-N
• XLogP: 3.43
• TPSA: 123.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 23624256) is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3,4,5-trimethoxyanilino)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-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is COc1cc(Nc2nccc(Nc3c(N[C@H](C)C(C)(C)C)c(=O)c3=O)n2)cc(OC)c1OC.

What is the InChIKey of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is MVZRHVDFODTTPE-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-12(23(2,3)4)25-17-18(20(30)19(17)29)27-16-8-9-24-22(28-16)26-13-10-14(31-5)21(33-7)15(11-13)32-6/h8-12,25H,1-7H3,(H2,24,26,27,28)/t12-/m1/s1.

What are the key properties of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?

3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 455.52 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 23624256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).