N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

C23H23FN6O4 — CID 3242547

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2cnc3c(nnn3Cc3ccccc3F)c2=O)cc1OC
InChIInChI=1S/C23H23FN6O4/c1-33-18-8-7-15(11-19(18)34-2)9-10-25-20(31)13-29-14-26-22-21(23(29)32)27-28-30(22)12-16-5-3-4-6-17(16)24/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,25,31)
InChIKeyRZWSFOOIESDEIA-UHFFFAOYSA-N
MW466.47 g/mol
LogP1.55
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 3242547) has the molecular formula C23H23FN6O4 and a molecular weight of 466.47 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID3242547
Molecular FormulaC23H23FN6O4
Molecular Weight466.47 g/mol
Exact Mass466.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2cnc3c(nnn3Cc3ccccc3F)c2=O)cc1OC
InChIInChI=1S/C23H23FN6O4/c1-33-18-8-7-15(11-19(18)34-2)9-10-25-20(31)13-29-14-26-22-21(23(29)32)27-28-30(22)12-16-5-3-4-6-17(16)24/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,25,31)
InChIKeyRZWSFOOIESDEIA-UHFFFAOYSA-N
XLogP1.55
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 3242547) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is COc1ccc(CCNC(=O)Cn2cnc3c(nnn3Cc3ccccc3F)c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is RZWSFOOIESDEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O4/c1-33-18-8-7-15(11-19(18)34-2)9-10-25-20(31)13-29-14-26-22-21(23(29)32)27-28-30(22)12-16-5-3-4-6-17(16)24/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,25,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 466.47 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 3242547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).