5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one

C21H22ClN9O — CID 66822136

IUPAC5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one
SMILESC[C@H](Nc1nc(N)nc2nc[nH]c12)c1cc2cccc(Cl)c2nc1NCC1CCC(=O)N1
InChIInChI=1S/C21H22ClN9O/c1-10(27-20-17-19(26-9-25-17)30-21(23)31-20)13-7-11-3-2-4-14(22)16(11)29-18(13)24-8-12-5-6-15(32)28-12/h2-4,7,9-10,12H,5-6,8H2,1H3,(H,24,29)(H,28,32)(H4,23,25,26,27,30,31)/t10-,12?/m0/s1
InChIKeyQVTZIRLUHYBHPF-NUHJPDEHSA-N
MW451.92 g/mol
LogP3.00
Rot. Bonds6

About 5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one

5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 66822136) has the molecular formula C21H22ClN9O and a molecular weight of 451.92 g/mol. Its IUPAC name is 5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one
PubChem CID66822136
Molecular FormulaC21H22ClN9O
Molecular Weight451.92 g/mol
Exact Mass451.16
IUPAC Name5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one
SMILESC[C@H](Nc1nc(N)nc2nc[nH]c12)c1cc2cccc(Cl)c2nc1NCC1CCC(=O)N1
InChIInChI=1S/C21H22ClN9O/c1-10(27-20-17-19(26-9-25-17)30-21(23)31-20)13-7-11-3-2-4-14(22)16(11)29-18(13)24-8-12-5-6-15(32)28-12/h2-4,7,9-10,12H,5-6,8H2,1H3,(H,24,29)(H,28,32)(H4,23,25,26,27,30,31)/t10-,12?/m0/s1
InChIKeyQVTZIRLUHYBHPF-NUHJPDEHSA-N
XLogP3.00
TPSA146.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one (CID 66822136) is 5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one is C[C@H](Nc1nc(N)nc2nc[nH]c12)c1cc2cccc(Cl)c2nc1NCC1CCC(=O)N1.
What is the InChIKey of 5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one?
The InChIKey is QVTZIRLUHYBHPF-NUHJPDEHSA-N. The full InChI is InChI=1S/C21H22ClN9O/c1-10(27-20-17-19(26-9-25-17)30-21(23)31-20)13-7-11-3-2-4-14(22)16(11)29-18(13)24-8-12-5-6-15(32)28-12/h2-4,7,9-10,12H,5-6,8H2,1H3,(H,24,29)(H,28,32)(H4,23,25,26,27,30,31)/t10-,12?/m0/s1.
What are the key properties of 5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one?
5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 451.92 g/mol, XLogP of 3.00, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 66822136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).