6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]-N-(2-piperazin-1-ylethyl)quinolin-3-amine

C24H23ClF2N6 — CID 146661687

IUPAC6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]-N-(2-piperazin-1-ylethyl)quinolin-3-amine
SMILESFc1cc(F)c(-c2[nH]cnc2-c2ccc3ncc(NCCN4CCNCC4)cc3c2)cc1Cl
InChIInChI=1S/C24H23ClF2N6/c25-19-11-18(20(26)12-21(19)27)24-23(31-14-32-24)15-1-2-22-16(9-15)10-17(13-30-22)29-5-8-33-6-3-28-4-7-33/h1-2,9-14,28-29H,3-8H2,(H,31,32)
InChIKeyHKKMTWPNVMDQME-UHFFFAOYSA-N
MW468.94 g/mol
LogP4.54
Rot. Bonds6

About 6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]-N-(2-piperazin-1-ylethyl)quinolin-3-amine

6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]-N-(2-piperazin-1-ylethyl)quinolin-3-amine (PubChem CID 146661687) has the molecular formula C24H23ClF2N6 and a molecular weight of 468.94 g/mol. Its IUPAC name is 6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]-N-(2-piperazin-1-ylethyl)quinolin-3-amine.

Molecular Properties

Compound Name6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]-N-(2-piperazin-1-ylethyl)quinolin-3-amine
PubChem CID146661687
Molecular FormulaC24H23ClF2N6
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Name6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]-N-(2-piperazin-1-ylethyl)quinolin-3-amine
SMILESFc1cc(F)c(-c2[nH]cnc2-c2ccc3ncc(NCCN4CCNCC4)cc3c2)cc1Cl
InChIInChI=1S/C24H23ClF2N6/c25-19-11-18(20(26)12-21(19)27)24-23(31-14-32-24)15-1-2-22-16(9-15)10-17(13-30-22)29-5-8-33-6-3-28-4-7-33/h1-2,9-14,28-29H,3-8H2,(H,31,32)
InChIKeyHKKMTWPNVMDQME-UHFFFAOYSA-N
XLogP4.54
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]-N-(2-piperazin-1-ylethyl)quinolin-3-amine?
The IUPAC name of 6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]-N-(2-piperazin-1-ylethyl)quinolin-3-amine (CID 146661687) is 6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]-N-(2-piperazin-1-ylethyl)quinolin-3-amine.
What is the SMILES notation for 6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]-N-(2-piperazin-1-ylethyl)quinolin-3-amine?
The canonical SMILES for 6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]-N-(2-piperazin-1-ylethyl)quinolin-3-amine is Fc1cc(F)c(-c2[nH]cnc2-c2ccc3ncc(NCCN4CCNCC4)cc3c2)cc1Cl.
What is the InChIKey of 6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]-N-(2-piperazin-1-ylethyl)quinolin-3-amine?
The InChIKey is HKKMTWPNVMDQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N6/c25-19-11-18(20(26)12-21(19)27)24-23(31-14-32-24)15-1-2-22-16(9-15)10-17(13-30-22)29-5-8-33-6-3-28-4-7-33/h1-2,9-14,28-29H,3-8H2,(H,31,32).
What are the key properties of 6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]-N-(2-piperazin-1-ylethyl)quinolin-3-amine?
6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]-N-(2-piperazin-1-ylethyl)quinolin-3-amine has a molecular weight of 468.94 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]-N-(2-piperazin-1-ylethyl)quinolin-3-amine is sourced from PubChem (CID 146661687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).