(2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol

C24H29ClFN5O — CID 71594568

IUPAC(2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESO[C@@H](CNCCNc1ccnc2cc(Cl)ccc12)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H29ClFN5O/c25-18-1-6-22-23(7-8-28-24(22)15-18)29-10-9-27-16-21(32)17-30-11-13-31(14-12-30)20-4-2-19(26)3-5-20/h1-8,15,21,27,32H,9-14,16-17H2,(H,28,29)/t21-/m0/s1
InChIKeyWBGYKRYMHGZGCB-NRFANRHFSA-N
MW457.98 g/mol
LogP3.21
Rot. Bonds9

About (2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol

(2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 71594568) has the molecular formula C24H29ClFN5O and a molecular weight of 457.98 g/mol. Its IUPAC name is (2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
PubChem CID71594568
Molecular FormulaC24H29ClFN5O
Molecular Weight457.98 g/mol
Exact Mass457.20
IUPAC Name(2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESO[C@@H](CNCCNc1ccnc2cc(Cl)ccc12)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H29ClFN5O/c25-18-1-6-22-23(7-8-28-24(22)15-18)29-10-9-27-16-21(32)17-30-11-13-31(14-12-30)20-4-2-19(26)3-5-20/h1-8,15,21,27,32H,9-14,16-17H2,(H,28,29)/t21-/m0/s1
InChIKeyWBGYKRYMHGZGCB-NRFANRHFSA-N
XLogP3.21
TPSA63.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 71594573
1-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 56950680
7-chloro-N-[3-(4-phenylpiperazin-1-yl)propyl]quinolin-4-amine
CID 46241896
N'-(7-chloroquinolin-4-yl)-N-ethylethane-1,2-diamine
CID 44543907
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715
N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine
CID 127050646
7-chloro-N-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]phenyl]quinolin-4-amine
CID 635250
1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propan-2-ol
CID 171975814
2-[(7-chloroquinolin-4-yl)amino]-1-cyclopropylethanol
CID 63296139
N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
CID 11112538
N-[3-(azepan-1-yl)propyl]-7-chloroquinolin-4-amine
CID 132819923
7-chloro-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10913722

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol (CID 71594568) is (2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol is O[C@@H](CNCCNc1ccnc2cc(Cl)ccc12)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is WBGYKRYMHGZGCB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29ClFN5O/c25-18-1-6-22-23(7-8-28-24(22)15-18)29-10-9-27-16-21(32)17-30-11-13-31(14-12-30)20-4-2-19(26)3-5-20/h1-8,15,21,27,32H,9-14,16-17H2,(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol?
(2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 457.98 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 71594568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).