2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid

C20H23ClN8O2 — CID 118893593

IUPAC2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid
SMILESC[C@H](Nc1ncnc(N)n1)c1cc2cccc(Cl)c2nc1N1CCN(CC(=O)O)CC1
InChIInChI=1S/C20H23ClN8O2/c1-12(25-20-24-11-23-19(22)27-20)14-9-13-3-2-4-15(21)17(13)26-18(14)29-7-5-28(6-8-29)10-16(30)31/h2-4,9,11-12H,5-8,10H2,1H3,(H,30,31)(H3,22,23,24,25,27)/t12-/m0/s1
InChIKeyHPWVKGRYJGUBQF-LBPRGKRZSA-N
MW442.91 g/mol
LogP2.04
Rot. Bonds6

About 2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid

2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid (PubChem CID 118893593) has the molecular formula C20H23ClN8O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is 2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid
PubChem CID118893593
Molecular FormulaC20H23ClN8O2
Molecular Weight442.91 g/mol
Exact Mass442.16
IUPAC Name2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid
SMILESC[C@H](Nc1ncnc(N)n1)c1cc2cccc(Cl)c2nc1N1CCN(CC(=O)O)CC1
InChIInChI=1S/C20H23ClN8O2/c1-12(25-20-24-11-23-19(22)27-20)14-9-13-3-2-4-15(21)17(13)26-18(14)29-7-5-28(6-8-29)10-16(30)31/h2-4,9,11-12H,5-8,10H2,1H3,(H,30,31)(H3,22,23,24,25,27)/t12-/m0/s1
InChIKeyHPWVKGRYJGUBQF-LBPRGKRZSA-N
XLogP2.04
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid (CID 118893593) is 2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid is C[C@H](Nc1ncnc(N)n1)c1cc2cccc(Cl)c2nc1N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid?
The InChIKey is HPWVKGRYJGUBQF-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23ClN8O2/c1-12(25-20-24-11-23-19(22)27-20)14-9-13-3-2-4-15(21)17(13)26-18(14)29-7-5-28(6-8-29)10-16(30)31/h2-4,9,11-12H,5-8,10H2,1H3,(H,30,31)(H3,22,23,24,25,27)/t12-/m0/s1.
What are the key properties of 2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid?
2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid has a molecular weight of 442.91 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 118893593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).