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

C25H31ClFN5O — CID 71594573

IUPAC(2R)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESO[C@H](CNCCCNc1ccnc2cc(Cl)ccc12)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H31ClFN5O/c26-19-6-7-21-23(8-11-30-24(21)16-19)29-10-3-9-28-17-20(33)18-31-12-14-32(15-13-31)25-5-2-1-4-22(25)27/h1-2,4-8,11,16,20,28,33H,3,9-10,12-15,17-18H2,(H,29,30)/t20-/m1/s1
InChIKeyVVDLOBZBQPVMGW-HXUWFJFHSA-N
MW472.01 g/mol
LogP3.60
Rot. Bonds10

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

(2R)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 71594573) has the molecular formula C25H31ClFN5O and a molecular weight of 472.01 g/mol. Its IUPAC name is (2R)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
PubChem CID71594573
Molecular FormulaC25H31ClFN5O
Molecular Weight472.01 g/mol
Exact Mass471.22
IUPAC Name(2R)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESO[C@H](CNCCCNc1ccnc2cc(Cl)ccc12)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H31ClFN5O/c26-19-6-7-21-23(8-11-30-24(21)16-19)29-10-3-9-28-17-20(33)18-31-12-14-32(15-13-31)25-5-2-1-4-22(25)27/h1-2,4-8,11,16,20,28,33H,3,9-10,12-15,17-18H2,(H,29,30)/t20-/m1/s1
InChIKeyVVDLOBZBQPVMGW-HXUWFJFHSA-N
XLogP3.60
TPSA63.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.60
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 (2R)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (CID 71594573) is (2R)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is O[C@H](CNCCCNc1ccnc2cc(Cl)ccc12)CN1CCN(c2ccccc2F)CC1.
What is the InChIKey of (2R)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is VVDLOBZBQPVMGW-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31ClFN5O/c26-19-6-7-21-23(8-11-30-24(21)16-19)29-10-3-9-28-17-20(33)18-31-12-14-32(15-13-31)25-5-2-1-4-22(25)27/h1-2,4-8,11,16,20,28,33H,3,9-10,12-15,17-18H2,(H,29,30)/t20-/m1/s1.
What are the key properties of (2R)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
(2R)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 472.01 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 71594573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).