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

C22H25ClN8O — CID 46898185

IUPAC[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone
SMILESC[C@H](Nc1ncnc(N)n1)c1cc2cccc(Cl)c2nc1N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C22H25ClN8O/c1-13(27-22-26-12-25-21(24)29-22)16-11-15-3-2-4-17(23)18(15)28-19(16)30-7-9-31(10-8-30)20(32)14-5-6-14/h2-4,11-14H,5-10H2,1H3,(H3,24,25,26,27,29)/t13-/m0/s1
InChIKeyCFNWXXWNALIYNF-ZDUSSCGKSA-N
MW452.95 g/mol
LogP2.89
Rot. Bonds5

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

[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 46898185) has the molecular formula C22H25ClN8O and a molecular weight of 452.95 g/mol. Its IUPAC name is [4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID46898185
Molecular FormulaC22H25ClN8O
Molecular Weight452.95 g/mol
Exact Mass452.18
IUPAC Name[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone
SMILESC[C@H](Nc1ncnc(N)n1)c1cc2cccc(Cl)c2nc1N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C22H25ClN8O/c1-13(27-22-26-12-25-21(24)29-22)16-11-15-3-2-4-17(23)18(15)28-19(16)30-7-9-31(10-8-30)20(32)14-5-6-14/h2-4,11-14H,5-10H2,1H3,(H3,24,25,26,27,29)/t13-/m0/s1
InChIKeyCFNWXXWNALIYNF-ZDUSSCGKSA-N
XLogP2.89
TPSA113.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone (CID 46898185) is [4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone is C[C@H](Nc1ncnc(N)n1)c1cc2cccc(Cl)c2nc1N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of [4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is CFNWXXWNALIYNF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H25ClN8O/c1-13(27-22-26-12-25-21(24)29-22)16-11-15-3-2-4-17(23)18(15)28-19(16)30-7-9-31(10-8-30)20(32)14-5-6-14/h2-4,11-14H,5-10H2,1H3,(H3,24,25,26,27,29)/t13-/m0/s1.
What are the key properties of [4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone?
[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 452.95 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 46898185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).