2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

C26H26FIN6O4 — CID 170418405

About 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (PubChem CID 170418405) has the molecular formula C26H26FIN6O4 and a molecular weight of 632.43 g/mol. Its IUPAC name is 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
• PubChem CID: 170418405
• Molecular Formula: C26H26FIN6O4
• Molecular Weight: 632.43 g/mol
• Exact Mass: 632.10
• IUPAC Name: 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
• SMILES: Cc1c2c(c(Nc3ccc(I)cc3F)n(C)c1=O)C(=O)N(C1CC1)C(O)N2c1cccc(NC(=O)CN)c1
• InChI: InChI=1S/C26H26FIN6O4/c1-13-22-21(23(32(2)24(13)36)31-19-9-6-14(28)10-18(19)27)25(37)34(16-7-8-16)26(38)33(22)17-5-3-4-15(11-17)30-20(35)12-29/h3-6,9-11,16,26,31,38H,7-8,12,29H2,1-2H3,(H,30,35)
• InChIKey: DPQYLHAAXNPWEJ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 132.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.43
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (CID 170418405) is 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is Cc1c2c(c(Nc3ccc(I)cc3F)n(C)c1=O)C(=O)N(C1CC1)C(O)N2c1cccc(NC(=O)CN)c1.

What is the InChIKey of 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The InChIKey is DPQYLHAAXNPWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FIN6O4/c1-13-22-21(23(32(2)24(13)36)31-19-9-6-14(28)10-18(19)27)25(37)34(16-7-8-16)26(38)33(22)17-5-3-4-15(11-17)30-20(35)12-29/h3-6,9-11,16,26,31,38H,7-8,12,29H2,1-2H3,(H,30,35).

What are the key properties of 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide has a molecular weight of 632.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 170418405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).