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

C31H38Cl2N20O2 — CID 25116509

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

3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-anilino-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 25116509) has the molecular formula C31H38Cl2N20O2 and a molecular weight of 793.69 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-anilino-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-anilino-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 25116509
• Molecular Formula: C31H38Cl2N20O2
• Molecular Weight: 793.69 g/mol
• Exact Mass: 792.29
• IUPAC Name: 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-anilino-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/C(=N\C1CCN(c2nc(Nc3ccccc3)nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)n2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C31H38Cl2N20O2/c32-19-23(36)45-21(34)17(43-19)25(54)47-27(38)40-15-6-10-52(11-7-15)30-49-29(42-14-4-2-1-3-5-14)50-31(51-30)53-12-8-16(9-13-53)41-28(39)48-26(55)18-22(35)46-24(37)20(33)44-18/h1-5,15-16H,6-13H2,(H4,34,36,45)(H4,35,37,46)(H3,38,40,47,54)(H3,39,41,48,55)(H,42,49,50,51)
• InChIKey: BTNDDNCOGUGRAM-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 347.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.69
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-anilino-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-anilino-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 25116509) is 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-anilino-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-anilino-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\C1CCN(c2nc(Nc3ccccc3)nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)n2)CC1)NC(=O)c1nc(Cl)c(N)nc1N.

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

The InChIKey is BTNDDNCOGUGRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N20O2/c32-19-23(36)45-21(34)17(43-19)25(54)47-27(38)40-15-6-10-52(11-7-15)30-49-29(42-14-4-2-1-3-5-14)50-31(51-30)53-12-8-16(9-13-53)41-28(39)48-26(55)18-22(35)46-24(37)20(33)44-18/h1-5,15-16H,6-13H2,(H4,34,36,45)(H4,35,37,46)(H3,38,40,47,54)(H3,39,41,48,55)(H,42,49,50,51).

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

3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-anilino-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 793.69 g/mol, XLogP of 0.26, 8 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-anilino-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 25116509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).