N-[3-[5-(2-fluoro-4-iodoanilino)-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

C30H25FIN5O5 — CID 70851958

About N-[3-[5-(2-fluoro-4-iodoanilino)-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

N-[3-[5-(2-fluoro-4-iodoanilino)-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (PubChem CID 70851958) has the molecular formula C30H25FIN5O5 and a molecular weight of 681.46 g/mol. Its IUPAC name is N-[3-[5-(2-fluoro-4-iodoanilino)-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-fluoro-4-iodoanilino)-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
• PubChem CID: 70851958
• Molecular Formula: C30H25FIN5O5
• Molecular Weight: 681.46 g/mol
• Exact Mass: 681.09
• IUPAC Name: N-[3-[5-(2-fluoro-4-iodoanilino)-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(-n2c(=O)n(Cc3ccc(O)cc3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
• InChI: InChI=1S/C30H25FIN5O5/c1-16-26-25(27(35(3)28(16)40)34-24-12-9-19(32)13-23(24)31)29(41)36(15-18-7-10-22(39)11-8-18)30(42)37(26)21-6-4-5-20(14-21)33-17(2)38/h4-14,34,39H,15H2,1-3H3,(H,33,38)
• InChIKey: VVDMBNFQZDABMM-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.46
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-fluoro-4-iodoanilino)-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[5-(2-fluoro-4-iodoanilino)-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (CID 70851958) is N-[3-[5-(2-fluoro-4-iodoanilino)-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[5-(2-fluoro-4-iodoanilino)-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[5-(2-fluoro-4-iodoanilino)-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(=O)n(Cc3ccc(O)cc3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.

What is the InChIKey of N-[3-[5-(2-fluoro-4-iodoanilino)-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The InChIKey is VVDMBNFQZDABMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FIN5O5/c1-16-26-25(27(35(3)28(16)40)34-24-12-9-19(32)13-23(24)31)29(41)36(15-18-7-10-22(39)11-8-18)30(42)37(26)21-6-4-5-20(14-21)33-17(2)38/h4-14,34,39H,15H2,1-3H3,(H,33,38).

What are the key properties of N-[3-[5-(2-fluoro-4-iodoanilino)-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

N-[3-[5-(2-fluoro-4-iodoanilino)-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide has a molecular weight of 681.46 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-fluoro-4-iodoanilino)-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 70851958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).