N-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3-(4-phenylmethoxybutyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

C34H33FIN5O5 — CID 59717314

IUPACN-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3-(4-phenylmethoxybutyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(=O)n(CCCCOCc3ccccc3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C34H33FIN5O5/c1-21-30-29(31(39(3)32(21)43)38-28-15-14-24(36)18-27(28)35)33(44)40(16-7-8-17-46-20-23-10-5-4-6-11-23)34(45)41(30)26-13-9-12-25(19-26)37-22(2)42/h4-6,9-15,18-19,38H,7-8,16-17,20H2,1-3H3,(H,37,42)
InChIKeyGLZAUJPJOYBARR-UHFFFAOYSA-N
MW737.57 g/mol
LogP5.60
Rot. Bonds11

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

N-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3-(4-phenylmethoxybutyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (PubChem CID 59717314) has the molecular formula C34H33FIN5O5 and a molecular weight of 737.57 g/mol. Its IUPAC name is N-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3-(4-phenylmethoxybutyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3-(4-phenylmethoxybutyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
PubChem CID59717314
Molecular FormulaC34H33FIN5O5
Molecular Weight737.57 g/mol
Exact Mass737.15
IUPAC NameN-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3-(4-phenylmethoxybutyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(=O)n(CCCCOCc3ccccc3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C34H33FIN5O5/c1-21-30-29(31(39(3)32(21)43)38-28-15-14-24(36)18-27(28)35)33(44)40(16-7-8-17-46-20-23-10-5-4-6-11-23)34(45)41(30)26-13-9-12-25(19-26)37-22(2)42/h4-6,9-15,18-19,38H,7-8,16-17,20H2,1-3H3,(H,37,42)
InChIKeyGLZAUJPJOYBARR-UHFFFAOYSA-N
XLogP5.60
TPSA116.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.57
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3-(4-phenylmethoxybutyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3-(4-phenylmethoxybutyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3-(4-phenylmethoxybutyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (CID 59717314) is N-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3-(4-phenylmethoxybutyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3-(4-phenylmethoxybutyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3-(4-phenylmethoxybutyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(=O)n(CCCCOCc3ccccc3)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)-6,8-dimethyl-2,4,7-trioxo-3-(4-phenylmethoxybutyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
The InChIKey is GLZAUJPJOYBARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FIN5O5/c1-21-30-29(31(39(3)32(21)43)38-28-15-14-24(36)18-27(28)35)33(44)40(16-7-8-17-46-20-23-10-5-4-6-11-23)34(45)41(30)26-13-9-12-25(19-26)37-22(2)42/h4-6,9-15,18-19,38H,7-8,16-17,20H2,1-3H3,(H,37,42).
What are the key properties of N-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3-(4-phenylmethoxybutyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
N-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3-(4-phenylmethoxybutyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide has a molecular weight of 737.57 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3-(4-phenylmethoxybutyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 59717314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).