diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate

C29H36N6O5 — CID 10530665

About diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate (PubChem CID 10530665) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate
• PubChem CID: 10530665
• Molecular Formula: C29H36N6O5
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.27
• IUPAC Name: diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate
• SMILES: C=CCC(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)cc1
• InChI: InChI=1S/C29H36N6O5/c1-5-8-20(15-21-16-32-26-24(17(21)4)25(30)34-29(31)35-26)18-9-11-19(12-10-18)27(37)33-22(28(38)40-7-3)13-14-23(36)39-6-2/h5,9-12,16,20,22H,1,6-8,13-15H2,2-4H3,(H,33,37)(H4,30,31,32,34,35)/t20?,22-/m0/s1
• InChIKey: BTYRPLLTMLMYIQ-IAXKEJLGSA-N
• XLogP: 3.40
• TPSA: 172.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate?

The IUPAC name of diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate (CID 10530665) is diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate.

What is the SMILES notation for diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate?

The canonical SMILES for diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate is C=CCC(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)cc1.

What is the InChIKey of diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate?

The InChIKey is BTYRPLLTMLMYIQ-IAXKEJLGSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-5-8-20(15-21-16-32-26-24(17(21)4)25(30)34-29(31)35-26)18-9-11-19(12-10-18)27(37)33-22(28(38)40-7-3)13-14-23(36)39-6-2/h5,9-12,16,20,22H,1,6-8,13-15H2,2-4H3,(H,33,37)(H4,30,31,32,34,35)/t20?,22-/m0/s1.

What are the key properties of diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate?

diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate has a molecular weight of 548.64 g/mol, XLogP of 3.40, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 10530665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).