(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'}

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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).