2-[4-[N'-[N'-[6-[[amino-[[amino-[4-(8-ethyl-6-methyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

C38H54N18O4 — CID 72640844

About 2-[4-[N'-[N'-[6-[[amino-[[amino-[4-(8-ethyl-6-methyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

2-[4-[N'-[N'-[6-[[amino-[[amino-[4-(8-ethyl-6-methyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 72640844) has the molecular formula C38H54N18O4 and a molecular weight of 826.97 g/mol. Its IUPAC name is 2-[4-[N'-[N'-[6-[[amino-[[amino-[4-(8-ethyl-6-methyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[N'-[N'-[6-[[amino-[[amino-[4-(8-ethyl-6-methyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 72640844
• Molecular Formula: C38H54N18O4
• Molecular Weight: 826.97 g/mol
• Exact Mass: 826.46
• IUPAC Name: 2-[4-[N'-[N'-[6-[[amino-[[amino-[4-(8-ethyl-6-methyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CCn1cc(C)c(=O)c2cnc(N3CCN(C(N)=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)N4CCN(c5ncc6c(=O)c(C(=O)O)cn(CC)c6n5)CC4)CC3)nc21
• InChI: InChI=1S/C38H54N18O4/c1-4-51-22-24(3)28(57)25-20-45-37(47-30(25)51)55-16-12-53(13-17-55)35(41)49-33(39)43-10-8-6-7-9-11-44-34(40)50-36(42)54-14-18-56(19-15-54)38-46-21-26-29(58)27(32(59)60)23-52(5-2)31(26)48-38/h20-23H,4-19H2,1-3H3,(H,59,60)(H4,39,41,43,49)(H4,40,42,44,50)
• InChIKey: FQDCKEYHOGKCEK-UHFFFAOYSA-N
• XLogP: -0.29
• TPSA: 299.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.97
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N'-[N'-[6-[[amino-[[amino-[4-(8-ethyl-6-methyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 2-[4-[N'-[N'-[6-[[amino-[[amino-[4-(8-ethyl-6-methyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 72640844) is 2-[4-[N'-[N'-[6-[[amino-[[amino-[4-(8-ethyl-6-methyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 2-[4-[N'-[N'-[6-[[amino-[[amino-[4-(8-ethyl-6-methyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 2-[4-[N'-[N'-[6-[[amino-[[amino-[4-(8-ethyl-6-methyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C)c(=O)c2cnc(N3CCN(C(N)=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)N4CCN(c5ncc6c(=O)c(C(=O)O)cn(CC)c6n5)CC4)CC3)nc21.

What is the InChIKey of 2-[4-[N'-[N'-[6-[[amino-[[amino-[4-(8-ethyl-6-methyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is FQDCKEYHOGKCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N18O4/c1-4-51-22-24(3)28(57)25-20-45-37(47-30(25)51)55-16-12-53(13-17-55)35(41)49-33(39)43-10-8-6-7-9-11-44-34(40)50-36(42)54-14-18-56(19-15-54)38-46-21-26-29(58)27(32(59)60)23-52(5-2)31(26)48-38/h20-23H,4-19H2,1-3H3,(H,59,60)(H4,39,41,43,49)(H4,40,42,44,50).

What are the key properties of 2-[4-[N'-[N'-[6-[[amino-[[amino-[4-(8-ethyl-6-methyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

2-[4-[N'-[N'-[6-[[amino-[[amino-[4-(8-ethyl-6-methyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 826.97 g/mol, XLogP of -0.29, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[N'-[N'-[6-[[amino-[[amino-[4-(8-ethyl-6-methyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 72640844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).