3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid

C24H29ClN8O4 — CID 87145424

About 3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid

3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid (PubChem CID 87145424) has the molecular formula C24H29ClN8O4 and a molecular weight of 529.00 g/mol. Its IUPAC name is 3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid.

Molecular Properties

• Compound Name: 3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid
• PubChem CID: 87145424
• Molecular Formula: C24H29ClN8O4
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.20
• IUPAC Name: 3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid
• SMILES: N/C(=N\CCCCc1ccc2cc(OCCCNC(=O)O)ccc2c1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C24H29ClN8O4/c25-19-21(27)32-20(26)18(31-19)22(34)33-23(28)29-9-2-1-4-14-5-6-16-13-17(8-7-15(16)12-14)37-11-3-10-30-24(35)36/h5-8,12-13,30H,1-4,9-11H2,(H,35,36)(H4,26,27,32)(H3,28,29,33,34)
• InChIKey: MMIRUMWTCPMAEO-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 203.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid?

The IUPAC name of 3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid (CID 87145424) is 3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid.

What is the SMILES notation for 3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid?

The canonical SMILES for 3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid is N/C(=N\CCCCc1ccc2cc(OCCCNC(=O)O)ccc2c1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid?

The InChIKey is MMIRUMWTCPMAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN8O4/c25-19-21(27)32-20(26)18(31-19)22(34)33-23(28)29-9-2-1-4-14-5-6-16-13-17(8-7-15(16)12-14)37-11-3-10-30-24(35)36/h5-8,12-13,30H,1-4,9-11H2,(H,35,36)(H4,26,27,32)(H3,28,29,33,34).

What are the key properties of 3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid?

3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid has a molecular weight of 529.00 g/mol, XLogP of 2.55, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid is sourced from PubChem (CID 87145424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).