1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone

C21H25ClN8O — CID 46899087

IUPAC1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc3c(Cl)cccc3cc2[C@H](C)Nc2nc(C)nc(N)n2)CC1
InChIInChI=1S/C21H25ClN8O/c1-12(24-21-26-13(2)25-20(23)28-21)16-11-15-5-4-6-17(22)18(15)27-19(16)30-9-7-29(8-10-30)14(3)31/h4-6,11-12H,7-10H2,1-3H3,(H3,23,24,25,26,28)/t12-/m0/s1
InChIKeyNUQHWLSGDQSKFN-LBPRGKRZSA-N
MW440.94 g/mol
LogP2.81
Rot. Bonds4

About 1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone

1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone (PubChem CID 46899087) has the molecular formula C21H25ClN8O and a molecular weight of 440.94 g/mol. Its IUPAC name is 1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone
PubChem CID46899087
Molecular FormulaC21H25ClN8O
Molecular Weight440.94 g/mol
Exact Mass440.18
IUPAC Name1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc3c(Cl)cccc3cc2[C@H](C)Nc2nc(C)nc(N)n2)CC1
InChIInChI=1S/C21H25ClN8O/c1-12(24-21-26-13(2)25-20(23)28-21)16-11-15-5-4-6-17(22)18(15)27-19(16)30-9-7-29(8-10-30)14(3)31/h4-6,11-12H,7-10H2,1-3H3,(H3,23,24,25,26,28)/t12-/m0/s1
InChIKeyNUQHWLSGDQSKFN-LBPRGKRZSA-N
XLogP2.81
TPSA113.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone (CID 46899087) is 1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc3c(Cl)cccc3cc2[C@H](C)Nc2nc(C)nc(N)n2)CC1.
What is the InChIKey of 1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is NUQHWLSGDQSKFN-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H25ClN8O/c1-12(24-21-26-13(2)25-20(23)28-21)16-11-15-5-4-6-17(22)18(15)27-19(16)30-9-7-29(8-10-30)14(3)31/h4-6,11-12H,7-10H2,1-3H3,(H3,23,24,25,26,28)/t12-/m0/s1.
What are the key properties of 1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone?
1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 440.94 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46899087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).