2-[4-[(E)-N'-[N'-[6-[[amino-[(E)-[amino-[4-(6-carboxy-8-ethyl-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

C38H52N18O6 — CID 10234601

About 2-[4-[(E)-N'-[N'-[6-[[amino-[(E)-[amino-[4-(6-carboxy-8-ethyl-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-[(E)-N'-[N'-[6-[[amino-[(E)-[amino-[4-(6-carboxy-8-ethyl-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 10234601) has the molecular formula C38H52N18O6 and a molecular weight of 856.95 g/mol. Its IUPAC name is 2-[4-[(E)-N'-[N'-[6-[[amino-[(E)-[amino-[4-(6-carboxy-8-ethyl-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-[(E)-N'-[N'-[6-[[amino-[(E)-[amino-[4-(6-carboxy-8-ethyl-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: 10234601
• Molecular Formula: C38H52N18O6
• Molecular Weight: 856.95 g/mol
• Exact Mass: 856.43
• IUPAC Name: 2-[4-[(E)-N'-[N'-[6-[[amino-[(E)-[amino-[4-(6-carboxy-8-ethyl-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(=O)O)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/C38H52N18O6/c1-3-51-21-25(31(59)60)27(57)23-19-45-37(47-29(23)51)55-15-11-53(12-16-55)35(41)49-33(39)43-9-7-5-6-8-10-44-34(40)50-36(42)54-13-17-56(18-14-54)38-46-20-24-28(58)26(32(61)62)22-52(4-2)30(24)48-38/h19-22H,3-18H2,1-2H3,(H,59,60)(H,61,62)(H4,39,41,43,49)(H4,40,42,44,50)
• InChIKey: YBUYHAVIOYRGGB-UHFFFAOYSA-N
• XLogP: -0.90
• TPSA: 336.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.95
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[(E)-N'-[N'-[6-[[amino-[(E)-[amino-[4-(6-carboxy-8-ethyl-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-[(E)-N'-[N'-[6-[[amino-[(E)-[amino-[4-(6-carboxy-8-ethyl-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 10234601) is 2-[4-[(E)-N'-[N'-[6-[[amino-[(E)-[amino-[4-(6-carboxy-8-ethyl-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-[(E)-N'-[N'-[6-[[amino-[(E)-[amino-[4-(6-carboxy-8-ethyl-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-[(E)-N'-[N'-[6-[[amino-[(E)-[amino-[4-(6-carboxy-8-ethyl-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(=O)O)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-[(E)-N'-[N'-[6-[[amino-[(E)-[amino-[4-(6-carboxy-8-ethyl-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 YBUYHAVIOYRGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N18O6/c1-3-51-21-25(31(59)60)27(57)23-19-45-37(47-29(23)51)55-15-11-53(12-16-55)35(41)49-33(39)43-9-7-5-6-8-10-44-34(40)50-36(42)54-13-17-56(18-14-54)38-46-20-24-28(58)26(32(61)62)22-52(4-2)30(24)48-38/h19-22H,3-18H2,1-2H3,(H,59,60)(H,61,62)(H4,39,41,43,49)(H4,40,42,44,50).

What are the key properties of 2-[4-[(E)-N'-[N'-[6-[[amino-[(E)-[amino-[4-(6-carboxy-8-ethyl-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-[(E)-N'-[N'-[6-[[amino-[(E)-[amino-[4-(6-carboxy-8-ethyl-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 856.95 g/mol, XLogP of -0.90, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-N'-[N'-[6-[[amino-[(E)-[amino-[4-(6-carboxy-8-ethyl-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 10234601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).