1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one

C21H23ClN10O — CID 46871215

IUPAC1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one
SMILESC[C@H](Nc1nc(N)nc2nc[nH]c12)c1cc2cccc(Cl)c2nc1NCCN1CCNC1=O
InChIInChI=1S/C21H23ClN10O/c1-11(28-19-16-18(27-10-26-16)30-20(23)31-19)13-9-12-3-2-4-14(22)15(12)29-17(13)24-5-7-32-8-6-25-21(32)33/h2-4,9-11H,5-8H2,1H3,(H,24,29)(H,25,33)(H4,23,26,27,28,30,31)/t11-/m0/s1
InChIKeyALRWJNYBAAQTLP-NSHDSACASA-N
MW466.94 g/mol
LogP2.75
Rot. Bonds7

About 1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one

1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one (PubChem CID 46871215) has the molecular formula C21H23ClN10O and a molecular weight of 466.94 g/mol. Its IUPAC name is 1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one
PubChem CID46871215
Molecular FormulaC21H23ClN10O
Molecular Weight466.94 g/mol
Exact Mass466.17
IUPAC Name1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one
SMILESC[C@H](Nc1nc(N)nc2nc[nH]c12)c1cc2cccc(Cl)c2nc1NCCN1CCNC1=O
InChIInChI=1S/C21H23ClN10O/c1-11(28-19-16-18(27-10-26-16)30-20(23)31-19)13-9-12-3-2-4-14(22)15(12)29-17(13)24-5-7-32-8-6-25-21(32)33/h2-4,9-11H,5-8H2,1H3,(H,24,29)(H,25,33)(H4,23,26,27,28,30,31)/t11-/m0/s1
InChIKeyALRWJNYBAAQTLP-NSHDSACASA-N
XLogP2.75
TPSA149.77 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one?
The IUPAC name of 1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one (CID 46871215) is 1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one is C[C@H](Nc1nc(N)nc2nc[nH]c12)c1cc2cccc(Cl)c2nc1NCCN1CCNC1=O.
What is the InChIKey of 1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one?
The InChIKey is ALRWJNYBAAQTLP-NSHDSACASA-N. The full InChI is InChI=1S/C21H23ClN10O/c1-11(28-19-16-18(27-10-26-16)30-20(23)31-19)13-9-12-3-2-4-14(22)15(12)29-17(13)24-5-7-32-8-6-25-21(32)33/h2-4,9-11H,5-8H2,1H3,(H,24,29)(H,25,33)(H4,23,26,27,28,30,31)/t11-/m0/s1.
What are the key properties of 1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one?
1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one has a molecular weight of 466.94 g/mol, XLogP of 2.75, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one is sourced from PubChem (CID 46871215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).