2-[[2-[4-[4-[6-(aminomethyl)-3,5-dimethylpyrazin-2-yl]phenyl]-3-chlorophenyl]acetyl]amino]acetic acid

C23H23ClN4O3 — CID 91336868

IUPAC2-[[2-[4-[4-[6-(aminomethyl)-3,5-dimethylpyrazin-2-yl]phenyl]-3-chlorophenyl]acetyl]amino]acetic acid
SMILESCc1nc(C)c(-c2ccc(-c3ccc(CC(=O)NCC(=O)O)cc3Cl)cc2)nc1CN
InChIInChI=1S/C23H23ClN4O3/c1-13-20(11-25)28-23(14(2)27-13)17-6-4-16(5-7-17)18-8-3-15(9-19(18)24)10-21(29)26-12-22(30)31/h3-9H,10-12,25H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyADKKRGYQKKZYGV-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.28
Rot. Bonds7

About 2-[[2-[4-[4-[6-(aminomethyl)-3,5-dimethylpyrazin-2-yl]phenyl]-3-chlorophenyl]acetyl]amino]acetic acid

2-[[2-[4-[4-[6-(aminomethyl)-3,5-dimethylpyrazin-2-yl]phenyl]-3-chlorophenyl]acetyl]amino]acetic acid (PubChem CID 91336868) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 2-[[2-[4-[4-[6-(aminomethyl)-3,5-dimethylpyrazin-2-yl]phenyl]-3-chlorophenyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[4-[6-(aminomethyl)-3,5-dimethylpyrazin-2-yl]phenyl]-3-chlorophenyl]acetyl]amino]acetic acid
PubChem CID91336868
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name2-[[2-[4-[4-[6-(aminomethyl)-3,5-dimethylpyrazin-2-yl]phenyl]-3-chlorophenyl]acetyl]amino]acetic acid
SMILESCc1nc(C)c(-c2ccc(-c3ccc(CC(=O)NCC(=O)O)cc3Cl)cc2)nc1CN
InChIInChI=1S/C23H23ClN4O3/c1-13-20(11-25)28-23(14(2)27-13)17-6-4-16(5-7-17)18-8-3-15(9-19(18)24)10-21(29)26-12-22(30)31/h3-9H,10-12,25H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyADKKRGYQKKZYGV-UHFFFAOYSA-N
XLogP3.28
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[6-(aminomethyl)-3,5-dimethylpyrazin-2-yl]phenyl]-3-chlorophenyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-[4-[6-(aminomethyl)-3,5-dimethylpyrazin-2-yl]phenyl]-3-chlorophenyl]acetyl]amino]acetic acid (CID 91336868) is 2-[[2-[4-[4-[6-(aminomethyl)-3,5-dimethylpyrazin-2-yl]phenyl]-3-chlorophenyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[4-[6-(aminomethyl)-3,5-dimethylpyrazin-2-yl]phenyl]-3-chlorophenyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-[4-[6-(aminomethyl)-3,5-dimethylpyrazin-2-yl]phenyl]-3-chlorophenyl]acetyl]amino]acetic acid is Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)NCC(=O)O)cc3Cl)cc2)nc1CN.
What is the InChIKey of 2-[[2-[4-[4-[6-(aminomethyl)-3,5-dimethylpyrazin-2-yl]phenyl]-3-chlorophenyl]acetyl]amino]acetic acid?
The InChIKey is ADKKRGYQKKZYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-13-20(11-25)28-23(14(2)27-13)17-6-4-16(5-7-17)18-8-3-15(9-19(18)24)10-21(29)26-12-22(30)31/h3-9H,10-12,25H2,1-2H3,(H,26,29)(H,30,31).
What are the key properties of 2-[[2-[4-[4-[6-(aminomethyl)-3,5-dimethylpyrazin-2-yl]phenyl]-3-chlorophenyl]acetyl]amino]acetic acid?
2-[[2-[4-[4-[6-(aminomethyl)-3,5-dimethylpyrazin-2-yl]phenyl]-3-chlorophenyl]acetyl]amino]acetic acid has a molecular weight of 438.92 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-[6-(aminomethyl)-3,5-dimethylpyrazin-2-yl]phenyl]-3-chlorophenyl]acetyl]amino]acetic acid is sourced from PubChem (CID 91336868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).