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

C26H33ClFN5O — CID 56950680

IUPAC1-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESOC(CNCCCCNc1ccnc2cc(Cl)ccc12)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H33ClFN5O/c27-20-7-8-22-24(9-12-31-25(22)17-20)30-11-4-3-10-29-18-21(34)19-32-13-15-33(16-14-32)26-6-2-1-5-23(26)28/h1-2,5-9,12,17,21,29,34H,3-4,10-11,13-16,18-19H2,(H,30,31)
InChIKeyYFACGOSYKURXJM-UHFFFAOYSA-N
MW486.04 g/mol
LogP3.99
Rot. Bonds11

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

1-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 56950680) has the molecular formula C26H33ClFN5O and a molecular weight of 486.04 g/mol. Its IUPAC name is 1-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
PubChem CID56950680
Molecular FormulaC26H33ClFN5O
Molecular Weight486.04 g/mol
Exact Mass485.24
IUPAC Name1-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESOC(CNCCCCNc1ccnc2cc(Cl)ccc12)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H33ClFN5O/c27-20-7-8-22-24(9-12-31-25(22)17-20)30-11-4-3-10-29-18-21(34)19-32-13-15-33(16-14-32)26-6-2-1-5-23(26)28/h1-2,5-9,12,17,21,29,34H,3-4,10-11,13-16,18-19H2,(H,30,31)
InChIKeyYFACGOSYKURXJM-UHFFFAOYSA-N
XLogP3.99
TPSA63.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(2R)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 71594573
(2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 71594568
7-chloro-N-[3-(4-phenylpiperazin-1-yl)propyl]quinolin-4-amine
CID 46241896
2-[(7-chloroquinolin-4-yl)amino]-1-(2-fluorophenyl)ethanol
CID 133351580
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine
CID 46929448
7-chloro-N-[3-[4-[3-(heptylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine
CID 11048809
N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
CID 11112538
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine
CID 52949780
1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propan-2-ol
CID 171975814
7-chloro-N-(8-piperidin-1-yloctyl)quinolin-4-amine
CID 11824896
N-[3-(azepan-1-yl)propyl]-7-chloroquinolin-4-amine
CID 132819923

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (CID 56950680) is 1-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is OC(CNCCCCNc1ccnc2cc(Cl)ccc12)CN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is YFACGOSYKURXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN5O/c27-20-7-8-22-24(9-12-31-25(22)17-20)30-11-4-3-10-29-18-21(34)19-32-13-15-33(16-14-32)26-6-2-1-5-23(26)28/h1-2,5-9,12,17,21,29,34H,3-4,10-11,13-16,18-19H2,(H,30,31).
What are the key properties of 1-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
1-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 486.04 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 56950680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).