N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-formamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;ethanimidoyl pyridine-3-carboximidothioate

C30H37N9O3S — CID 178138818

About N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-formamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;ethanimidoyl pyridine-3-carboximidothioate

N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-formamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;ethanimidoyl pyridine-3-carboximidothioate (PubChem CID 178138818) has the molecular formula C30H37N9O3S and a molecular weight of 603.75 g/mol. Its IUPAC name is N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-formamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;ethanimidoyl pyridine-3-carboximidothioate.

Molecular Properties

• Compound Name: N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-formamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;ethanimidoyl pyridine-3-carboximidothioate
• PubChem CID: 178138818
• Molecular Formula: C30H37N9O3S
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.27
• IUPAC Name: N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-formamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;ethanimidoyl pyridine-3-carboximidothioate
• SMILES: CCCC/C(=C\c1cnc(N)cc1C)CNC(=O)C1CCc2ncc(NC=O)c(=O)n21.[H]/N=C(\S/C(C)=N/[H])c1cccnc1
• InChI: InChI=1S/C22H28N6O3.C8H9N3S/c1-3-4-5-15(9-16-11-24-19(23)8-14(16)2)10-26-21(30)18-6-7-20-25-12-17(27-13-29)22(31)28(18)20;1-6(9)12-8(10)7-3-2-4-11-5-7/h8-9,11-13,18H,3-7,10H2,1-2H3,(H2,23,24)(H,26,30)(H,27,29);2-5,9-10H,1H3/b15-9+;9-6+,10-8-
• InChIKey: SFKMKZIJNLWPQM-ULUQEZPTSA-N
• XLogP: 4.11
• TPSA: 192.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-formamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;ethanimidoyl pyridine-3-carboximidothioate?

The IUPAC name of N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-formamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;ethanimidoyl pyridine-3-carboximidothioate (CID 178138818) is N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-formamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;ethanimidoyl pyridine-3-carboximidothioate.

What is the SMILES notation for N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-formamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;ethanimidoyl pyridine-3-carboximidothioate?

The canonical SMILES for N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-formamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;ethanimidoyl pyridine-3-carboximidothioate is CCCC/C(=C\c1cnc(N)cc1C)CNC(=O)C1CCc2ncc(NC=O)c(=O)n21.[H]/N=C(\S/C(C)=N/[H])c1cccnc1.

What is the InChIKey of N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-formamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;ethanimidoyl pyridine-3-carboximidothioate?

The InChIKey is SFKMKZIJNLWPQM-ULUQEZPTSA-N. The full InChI is InChI=1S/C22H28N6O3.C8H9N3S/c1-3-4-5-15(9-16-11-24-19(23)8-14(16)2)10-26-21(30)18-6-7-20-25-12-17(27-13-29)22(31)28(18)20;1-6(9)12-8(10)7-3-2-4-11-5-7/h8-9,11-13,18H,3-7,10H2,1-2H3,(H2,23,24)(H,26,30)(H,27,29);2-5,9-10H,1H3/b15-9+;9-6+,10-8-.

What are the key properties of N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-formamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;ethanimidoyl pyridine-3-carboximidothioate?

N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-formamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;ethanimidoyl pyridine-3-carboximidothioate has a molecular weight of 603.75 g/mol, XLogP of 4.11, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-formamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;ethanimidoyl pyridine-3-carboximidothioate is sourced from PubChem (CID 178138818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).