6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine

C26H29ClFN7 — CID 146661965

IUPAC6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine
SMILESCC(C)N1CCN(CCNc2cnc3ccc(-c4n[nH]nc4-c4cc(Cl)ccc4F)cc3c2)CC1
InChIInChI=1S/C26H29ClFN7/c1-17(2)35-11-9-34(10-12-35)8-7-29-21-14-19-13-18(3-6-24(19)30-16-21)25-26(32-33-31-25)22-15-20(27)4-5-23(22)28/h3-6,13-17,29H,7-12H2,1-2H3,(H,31,32,33)
InChIKeyLNHZLNZFYUFBDX-UHFFFAOYSA-N
MW494.02 g/mol
LogP4.92
Rot. Bonds7

About 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine

6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine (PubChem CID 146661965) has the molecular formula C26H29ClFN7 and a molecular weight of 494.02 g/mol. Its IUPAC name is 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine.

Molecular Properties

Compound Name6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine
PubChem CID146661965
Molecular FormulaC26H29ClFN7
Molecular Weight494.02 g/mol
Exact Mass493.22
IUPAC Name6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine
SMILESCC(C)N1CCN(CCNc2cnc3ccc(-c4n[nH]nc4-c4cc(Cl)ccc4F)cc3c2)CC1
InChIInChI=1S/C26H29ClFN7/c1-17(2)35-11-9-34(10-12-35)8-7-29-21-14-19-13-18(3-6-24(19)30-16-21)25-26(32-33-31-25)22-15-20(27)4-5-23(22)28/h3-6,13-17,29H,7-12H2,1-2H3,(H,31,32,33)
InChIKeyLNHZLNZFYUFBDX-UHFFFAOYSA-N
XLogP4.92
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.02
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine?
The IUPAC name of 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine (CID 146661965) is 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine.
What is the SMILES notation for 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine?
The canonical SMILES for 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine is CC(C)N1CCN(CCNc2cnc3ccc(-c4n[nH]nc4-c4cc(Cl)ccc4F)cc3c2)CC1.
What is the InChIKey of 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine?
The InChIKey is LNHZLNZFYUFBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN7/c1-17(2)35-11-9-34(10-12-35)8-7-29-21-14-19-13-18(3-6-24(19)30-16-21)25-26(32-33-31-25)22-15-20(27)4-5-23(22)28/h3-6,13-17,29H,7-12H2,1-2H3,(H,31,32,33).
What are the key properties of 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine?
6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine has a molecular weight of 494.02 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine is sourced from PubChem (CID 146661965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).