N-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide

C22H20FN5O4 — CID 52920522

IUPACN-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
SMILESCOc1ccc(-n2c(-c3ccc(NC(C)=O)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1F
InChIInChI=1S/C22H20FN5O4/c1-12(29)24-14-7-5-13(6-8-14)19-25-20-18(21(30)27(3)22(31)26(20)2)28(19)15-9-10-17(32-4)16(23)11-15/h5-11H,1-4H3,(H,24,29)
InChIKeyKMXTVJVILCUYIK-UHFFFAOYSA-N
MW437.43 g/mol
LogP2.20
Rot. Bonds4

About N-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide

N-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide (PubChem CID 52920522) has the molecular formula C22H20FN5O4 and a molecular weight of 437.43 g/mol. Its IUPAC name is N-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
PubChem CID52920522
Molecular FormulaC22H20FN5O4
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC NameN-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
SMILESCOc1ccc(-n2c(-c3ccc(NC(C)=O)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1F
InChIInChI=1S/C22H20FN5O4/c1-12(29)24-14-7-5-13(6-8-14)19-25-20-18(21(30)27(3)22(31)26(20)2)28(19)15-9-10-17(32-4)16(23)11-15/h5-11H,1-4H3,(H,24,29)
InChIKeyKMXTVJVILCUYIK-UHFFFAOYSA-N
XLogP2.20
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide?
The IUPAC name of N-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide (CID 52920522) is N-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide is COc1ccc(-n2c(-c3ccc(NC(C)=O)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1F.
What is the InChIKey of N-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide?
The InChIKey is KMXTVJVILCUYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4/c1-12(29)24-14-7-5-13(6-8-14)19-25-20-18(21(30)27(3)22(31)26(20)2)28(19)15-9-10-17(32-4)16(23)11-15/h5-11H,1-4H3,(H,24,29).
What are the key properties of N-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide?
N-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide has a molecular weight of 437.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide is sourced from PubChem (CID 52920522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).