1-[4-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]piperidin-1-yl]ethanone

C21H25ClN8O — CID 66822101

IUPAC1-[4-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nc3c(Cl)cccc3cc2C(C)Nc2ncnc(N)n2)CC1
InChIInChI=1S/C21H25ClN8O/c1-12(26-21-25-11-24-20(23)29-21)16-10-14-4-3-5-17(22)18(14)28-19(16)27-15-6-8-30(9-7-15)13(2)31/h3-5,10-12,15H,6-9H2,1-2H3,(H,27,28)(H3,23,24,25,26,29)
InChIKeyIYZWLWLUDLBPMN-UHFFFAOYSA-N
MW440.94 g/mol
LogP3.25
Rot. Bonds5

About 1-[4-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]piperidin-1-yl]ethanone

1-[4-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 66822101) has the molecular formula C21H25ClN8O and a molecular weight of 440.94 g/mol. Its IUPAC name is 1-[4-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]piperidin-1-yl]ethanone
PubChem CID66822101
Molecular FormulaC21H25ClN8O
Molecular Weight440.94 g/mol
Exact Mass440.18
IUPAC Name1-[4-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nc3c(Cl)cccc3cc2C(C)Nc2ncnc(N)n2)CC1
InChIInChI=1S/C21H25ClN8O/c1-12(26-21-25-11-24-20(23)29-21)16-10-14-4-3-5-17(22)18(14)28-19(16)27-15-6-8-30(9-7-15)13(2)31/h3-5,10-12,15H,6-9H2,1-2H3,(H,27,28)(H3,23,24,25,26,29)
InChIKeyIYZWLWLUDLBPMN-UHFFFAOYSA-N
XLogP3.25
TPSA121.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]piperidin-1-yl]ethanone (CID 66822101) is 1-[4-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2nc3c(Cl)cccc3cc2C(C)Nc2ncnc(N)n2)CC1.
What is the InChIKey of 1-[4-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is IYZWLWLUDLBPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN8O/c1-12(26-21-25-11-24-20(23)29-21)16-10-14-4-3-5-17(22)18(14)28-19(16)27-15-6-8-30(9-7-15)13(2)31/h3-5,10-12,15H,6-9H2,1-2H3,(H,27,28)(H3,23,24,25,26,29).
What are the key properties of 1-[4-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 440.94 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 66822101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).