5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide

C21H25ClN10O4 — CID 22487921

About 5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide

5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide (PubChem CID 22487921) has the molecular formula C21H25ClN10O4 and a molecular weight of 516.95 g/mol. Its IUPAC name is 5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide.

Molecular Properties

• Compound Name: 5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide
• PubChem CID: 22487921
• Molecular Formula: C21H25ClN10O4
• Molecular Weight: 516.95 g/mol
• Exact Mass: 516.17
• IUPAC Name: 5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide
• SMILES: COc1ccc(CNC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])Nc2cc(Cl)nc(-n3ccnc3)n2)cc1
• InChI: InChI=1S/C21H25ClN10O4/c1-36-15-6-4-14(5-7-15)12-26-19(33)16(3-2-8-25-20(23)30-32(34)35)27-18-11-17(22)28-21(29-18)31-10-9-24-13-31/h4-7,9-11,13,16H,2-3,8,12H2,1H3,(H,26,33)(H3,23,25,30)(H,27,28,29)
• InChIKey: LKWCBYUAMDZWFA-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 187.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.95
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide?

The IUPAC name of 5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide (CID 22487921) is 5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide.

What is the SMILES notation for 5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide?

The canonical SMILES for 5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide is COc1ccc(CNC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])Nc2cc(Cl)nc(-n3ccnc3)n2)cc1.

What is the InChIKey of 5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide?

The InChIKey is LKWCBYUAMDZWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN10O4/c1-36-15-6-4-14(5-7-15)12-26-19(33)16(3-2-8-25-20(23)30-32(34)35)27-18-11-17(22)28-21(29-18)31-10-9-24-13-31/h4-7,9-11,13,16H,2-3,8,12H2,1H3,(H,26,33)(H3,23,25,30)(H,27,28,29).

What are the key properties of 5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide?

5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide has a molecular weight of 516.95 g/mol, XLogP of 1.30, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide is sourced from PubChem (CID 22487921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).