N-[4-chloro-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide

C19H21Cl2IN5O2+ — CID 58742182

About N-[4-chloro-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide

N-[4-chloro-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide (PubChem CID 58742182) has the molecular formula C19H21Cl2IN5O2+ and a molecular weight of 549.22 g/mol. Its IUPAC name is N-[4-chloro-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-chloro-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
• PubChem CID: 58742182
• Molecular Formula: C19H21Cl2IN5O2+
• Molecular Weight: 549.22 g/mol
• Exact Mass: 548.01
• IUPAC Name: N-[4-chloro-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
• SMILES: Cc1c[n+](O)c(Cn2cc(I)c3c(Cl)nc(NC(=O)C(C)(C)C)nc32)c(C)c1Cl
• InChI: InChI=1S/C19H20Cl2IN5O2/c1-9-6-27(29)12(10(2)14(9)20)8-26-7-11(22)13-15(21)23-18(24-16(13)26)25-17(28)19(3,4)5/h6-7H,8H2,1-5H3,(H-,23,24,25,28,29)/p+1
• InChIKey: YEGJYTLALUHVOL-UHFFFAOYSA-O
• XLogP: 4.52
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.22
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?

The IUPAC name of N-[4-chloro-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide (CID 58742182) is N-[4-chloro-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[4-chloro-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[4-chloro-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide is Cc1c[n+](O)c(Cn2cc(I)c3c(Cl)nc(NC(=O)C(C)(C)C)nc32)c(C)c1Cl.

What is the InChIKey of N-[4-chloro-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?

The InChIKey is YEGJYTLALUHVOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20Cl2IN5O2/c1-9-6-27(29)12(10(2)14(9)20)8-26-7-11(22)13-15(21)23-18(24-16(13)26)25-17(28)19(3,4)5/h6-7H,8H2,1-5H3,(H-,23,24,25,28,29)/p+1.

What are the key properties of N-[4-chloro-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?

N-[4-chloro-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide has a molecular weight of 549.22 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 58742182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).