3,5-diamino-N-[N'-[1-[1-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-[[amino-(4-phenylpiperazin-1-yl)methylidene]amino]methylidene]amino]ethenyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C36H49Cl2N21O2 — CID 173489716

About 3,5-diamino-N-[N'-[1-[1-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-[[amino-(4-phenylpiperazin-1-yl)methylidene]amino]methylidene]amino]ethenyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[1-[1-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-[[amino-(4-phenylpiperazin-1-yl)methylidene]amino]methylidene]amino]ethenyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 173489716) has the molecular formula C36H49Cl2N21O2 and a molecular weight of 878.84 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[1-[1-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-[[amino-(4-phenylpiperazin-1-yl)methylidene]amino]methylidene]amino]ethenyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[1-[1-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-[[amino-(4-phenylpiperazin-1-yl)methylidene]amino]methylidene]amino]ethenyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 173489716
• Molecular Formula: C36H49Cl2N21O2
• Molecular Weight: 878.84 g/mol
• Exact Mass: 877.38
• IUPAC Name: 3,5-diamino-N-[N'-[1-[1-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-[[amino-(4-phenylpiperazin-1-yl)methylidene]amino]methylidene]amino]ethenyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: C=C(N=C(N=C(N)N1CCN(c2ccccc2)CC1)N1CCC(/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)N1CCC(/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
• InChI: InChI=1S/C36H49Cl2N21O2/c1-19(56-11-7-20(8-12-56)47-33(43)53-31(60)23-27(39)51-29(41)25(37)49-23)46-36(55-35(45)58-17-15-57(16-18-58)22-5-3-2-4-6-22)59-13-9-21(10-14-59)48-34(44)54-32(61)24-28(40)52-30(42)26(38)50-24/h2-6,20-21H,1,7-18H2,(H4,39,41,51)(H4,40,42,52)(H2,45,46,55)(H3,43,47,53,60)(H3,44,48,54,61)
• InChIKey: IMSAJOKWBDTZQT-UHFFFAOYSA-N
• XLogP: -0.42
• TPSA: 354.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.84
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[1-[1-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-[[amino-(4-phenylpiperazin-1-yl)methylidene]amino]methylidene]amino]ethenyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[1-[1-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-[[amino-(4-phenylpiperazin-1-yl)methylidene]amino]methylidene]amino]ethenyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 173489716) is 3,5-diamino-N-[N'-[1-[1-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-[[amino-(4-phenylpiperazin-1-yl)methylidene]amino]methylidene]amino]ethenyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[N'-[1-[1-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-[[amino-(4-phenylpiperazin-1-yl)methylidene]amino]methylidene]amino]ethenyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[N'-[1-[1-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-[[amino-(4-phenylpiperazin-1-yl)methylidene]amino]methylidene]amino]ethenyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is C=C(N=C(N=C(N)N1CCN(c2ccccc2)CC1)N1CCC(/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)N1CCC(/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1.

What is the InChIKey of 3,5-diamino-N-[N'-[1-[1-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-[[amino-(4-phenylpiperazin-1-yl)methylidene]amino]methylidene]amino]ethenyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is IMSAJOKWBDTZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49Cl2N21O2/c1-19(56-11-7-20(8-12-56)47-33(43)53-31(60)23-27(39)51-29(41)25(37)49-23)46-36(55-35(45)58-17-15-57(16-18-58)22-5-3-2-4-6-22)59-13-9-21(10-14-59)48-34(44)54-32(61)24-28(40)52-30(42)26(38)50-24/h2-6,20-21H,1,7-18H2,(H4,39,41,51)(H4,40,42,52)(H2,45,46,55)(H3,43,47,53,60)(H3,44,48,54,61).

What are the key properties of 3,5-diamino-N-[N'-[1-[1-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-[[amino-(4-phenylpiperazin-1-yl)methylidene]amino]methylidene]amino]ethenyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[N'-[1-[1-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-[[amino-(4-phenylpiperazin-1-yl)methylidene]amino]methylidene]amino]ethenyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 878.84 g/mol, XLogP of -0.42, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[1-[1-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-[[amino-(4-phenylpiperazin-1-yl)methylidene]amino]methylidene]amino]ethenyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 173489716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).