3-amino-6-chloro-5-(methylamino)-N-[N'-[4-[4-(2,3,4-trihydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C21H30ClN7O5 — CID 88914995

About 3-amino-6-chloro-5-(methylamino)-N-[N'-[4-[4-(2,3,4-trihydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3-amino-6-chloro-5-(methylamino)-N-[N'-[4-[4-(2,3,4-trihydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 88914995) has the molecular formula C21H30ClN7O5 and a molecular weight of 495.97 g/mol. Its IUPAC name is 3-amino-6-chloro-5-(methylamino)-N-[N'-[4-[4-(2,3,4-trihydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-5-(methylamino)-N-[N'-[4-[4-(2,3,4-trihydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 88914995
• Molecular Formula: C21H30ClN7O5
• Molecular Weight: 495.97 g/mol
• Exact Mass: 495.20
• IUPAC Name: 3-amino-6-chloro-5-(methylamino)-N-[N'-[4-[4-(2,3,4-trihydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: CNc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCC(O)C(O)CO)cc2)nc1Cl
• InChI: InChI=1S/C21H30ClN7O5/c1-25-19-17(22)27-16(18(23)28-19)20(33)29-21(24)26-9-3-2-4-12-5-7-13(8-6-12)34-11-15(32)14(31)10-30/h5-8,14-15,30-32H,2-4,9-11H2,1H3,(H3,23,25,28)(H3,24,26,29,33)
• InChIKey: XVQFGNJMNKCZEU-UHFFFAOYSA-N
• XLogP: -0.09
• TPSA: 201.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.97
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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-amino-6-chloro-5-(methylamino)-N-[N'-[4-[4-(2,3,4-trihydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-5-(methylamino)-N-[N'-[4-[4-(2,3,4-trihydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 88914995) is 3-amino-6-chloro-5-(methylamino)-N-[N'-[4-[4-(2,3,4-trihydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-chloro-5-(methylamino)-N-[N'-[4-[4-(2,3,4-trihydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-chloro-5-(methylamino)-N-[N'-[4-[4-(2,3,4-trihydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CNc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCC(O)C(O)CO)cc2)nc1Cl.

What is the InChIKey of 3-amino-6-chloro-5-(methylamino)-N-[N'-[4-[4-(2,3,4-trihydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is XVQFGNJMNKCZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN7O5/c1-25-19-17(22)27-16(18(23)28-19)20(33)29-21(24)26-9-3-2-4-12-5-7-13(8-6-12)34-11-15(32)14(31)10-30/h5-8,14-15,30-32H,2-4,9-11H2,1H3,(H3,23,25,28)(H3,24,26,29,33).

What are the key properties of 3-amino-6-chloro-5-(methylamino)-N-[N'-[4-[4-(2,3,4-trihydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3-amino-6-chloro-5-(methylamino)-N-[N'-[4-[4-(2,3,4-trihydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 495.97 g/mol, XLogP of -0.09, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-5-(methylamino)-N-[N'-[4-[4-(2,3,4-trihydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 88914995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).