2-[4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid

C23H22N8O2 — CID 155552850

IUPAC2-[4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1
InChIInChI=1S/C23H22N8O2/c32-22(33)15-30-7-9-31(10-8-30)23-27-12-17(13-28-23)16-1-2-18-19(3-4-25-20(18)11-16)29-21-14-24-5-6-26-21/h1-6,11-14H,7-10,15H2,(H,32,33)(H,25,26,29)
InChIKeyRSCGCASVQAVELN-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.43
Rot. Bonds6

About 2-[4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid

2-[4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid (PubChem CID 155552850) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-[4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
PubChem CID155552850
Molecular FormulaC23H22N8O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name2-[4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1
InChIInChI=1S/C23H22N8O2/c32-22(33)15-30-7-9-31(10-8-30)23-27-12-17(13-28-23)16-1-2-18-19(3-4-25-20(18)11-16)29-21-14-24-5-6-26-21/h1-6,11-14H,7-10,15H2,(H,32,33)(H,25,26,29)
InChIKeyRSCGCASVQAVELN-UHFFFAOYSA-N
XLogP2.43
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid (CID 155552850) is 2-[4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1.
What is the InChIKey of 2-[4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
The InChIKey is RSCGCASVQAVELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2/c32-22(33)15-30-7-9-31(10-8-30)23-27-12-17(13-28-23)16-1-2-18-19(3-4-25-20(18)11-16)29-21-14-24-5-6-26-21/h1-6,11-14H,7-10,15H2,(H,32,33)(H,25,26,29).
What are the key properties of 2-[4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
2-[4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid has a molecular weight of 442.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 155552850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).