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

C27H27FIN5O5 — CID 59717100

IUPACN-[3-[5-(2-fluoro-4-iodoanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(=O)n(CCCCO)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C27H27FIN5O5/c1-15-23-22(24(32(3)25(15)37)31-21-10-9-17(29)13-20(21)28)26(38)33(11-4-5-12-35)27(39)34(23)19-8-6-7-18(14-19)30-16(2)36/h6-10,13-14,31,35H,4-5,11-12H2,1-3H3,(H,30,36)
InChIKeyZBECKFTXTDBYCE-UHFFFAOYSA-N
MW647.45 g/mol
LogP3.38
Rot. Bonds8

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

N-[3-[5-(2-fluoro-4-iodoanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (PubChem CID 59717100) has the molecular formula C27H27FIN5O5 and a molecular weight of 647.45 g/mol. Its IUPAC name is N-[3-[5-(2-fluoro-4-iodoanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-(2-fluoro-4-iodoanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
PubChem CID59717100
Molecular FormulaC27H27FIN5O5
Molecular Weight647.45 g/mol
Exact Mass647.10
IUPAC NameN-[3-[5-(2-fluoro-4-iodoanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(=O)n(CCCCO)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C27H27FIN5O5/c1-15-23-22(24(32(3)25(15)37)31-21-10-9-17(29)13-20(21)28)26(38)33(11-4-5-12-35)27(39)34(23)19-8-6-7-18(14-19)30-16(2)36/h6-10,13-14,31,35H,4-5,11-12H2,1-3H3,(H,30,36)
InChIKeyZBECKFTXTDBYCE-UHFFFAOYSA-N
XLogP3.38
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.45
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-fluoro-4-iodoanilino)-3-(4-hydroxybutyl)-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-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (CID 59717100) is N-[3-[5-(2-fluoro-4-iodoanilino)-3-(4-hydroxybutyl)-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-hydroxybutyl)-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-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(=O)n(CCCCO)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-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
The InChIKey is ZBECKFTXTDBYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FIN5O5/c1-15-23-22(24(32(3)25(15)37)31-21-10-9-17(29)13-20(21)28)26(38)33(11-4-5-12-35)27(39)34(23)19-8-6-7-18(14-19)30-16(2)36/h6-10,13-14,31,35H,4-5,11-12H2,1-3H3,(H,30,36).
What are the key properties of N-[3-[5-(2-fluoro-4-iodoanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
N-[3-[5-(2-fluoro-4-iodoanilino)-3-(4-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide has a molecular weight of 647.45 g/mol, XLogP of 3.38, 8 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-hydroxybutyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 59717100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).