3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-piperazin-1-yl-3-pyridinyl)quinolin-4-amine

C26H25ClFN5 — CID 126531213

IUPAC3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-piperazin-1-yl-3-pyridinyl)quinolin-4-amine
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3ccc(N4CCNCC4)nc3)cc12)c1ccccc1F
InChIInChI=1S/C26H25ClFN5/c1-17(20-4-2-3-5-23(20)28)32-26-21-14-18(6-8-24(21)30-16-22(26)27)19-7-9-25(31-15-19)33-12-10-29-11-13-33/h2-9,14-17,29H,10-13H2,1H3,(H,30,32)/t17-/m1/s1
InChIKeyDKBFXNXCJGQGNQ-QGZVFWFLSA-N
MW461.97 g/mol
LogP5.67
Rot. Bonds5

About 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-piperazin-1-yl-3-pyridinyl)quinolin-4-amine

3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-piperazin-1-yl-3-pyridinyl)quinolin-4-amine (PubChem CID 126531213) has the molecular formula C26H25ClFN5 and a molecular weight of 461.97 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-piperazin-1-yl-3-pyridinyl)quinolin-4-amine.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-piperazin-1-yl-3-pyridinyl)quinolin-4-amine
PubChem CID126531213
Molecular FormulaC26H25ClFN5
Molecular Weight461.97 g/mol
Exact Mass461.18
IUPAC Name3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-piperazin-1-yl-3-pyridinyl)quinolin-4-amine
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3ccc(N4CCNCC4)nc3)cc12)c1ccccc1F
InChIInChI=1S/C26H25ClFN5/c1-17(20-4-2-3-5-23(20)28)32-26-21-14-18(6-8-24(21)30-16-22(26)27)19-7-9-25(31-15-19)33-12-10-29-11-13-33/h2-9,14-17,29H,10-13H2,1H3,(H,30,32)/t17-/m1/s1
InChIKeyDKBFXNXCJGQGNQ-QGZVFWFLSA-N
XLogP5.67
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-piperazin-1-yl-3-pyridinyl)quinolin-4-amine?
The IUPAC name of 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-piperazin-1-yl-3-pyridinyl)quinolin-4-amine (CID 126531213) is 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-piperazin-1-yl-3-pyridinyl)quinolin-4-amine.
What is the SMILES notation for 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-piperazin-1-yl-3-pyridinyl)quinolin-4-amine?
The canonical SMILES for 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-piperazin-1-yl-3-pyridinyl)quinolin-4-amine is C[C@@H](Nc1c(Cl)cnc2ccc(-c3ccc(N4CCNCC4)nc3)cc12)c1ccccc1F.
What is the InChIKey of 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-piperazin-1-yl-3-pyridinyl)quinolin-4-amine?
The InChIKey is DKBFXNXCJGQGNQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25ClFN5/c1-17(20-4-2-3-5-23(20)28)32-26-21-14-18(6-8-24(21)30-16-22(26)27)19-7-9-25(31-15-19)33-12-10-29-11-13-33/h2-9,14-17,29H,10-13H2,1H3,(H,30,32)/t17-/m1/s1.
What are the key properties of 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-piperazin-1-yl-3-pyridinyl)quinolin-4-amine?
3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-piperazin-1-yl-3-pyridinyl)quinolin-4-amine has a molecular weight of 461.97 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-piperazin-1-yl-3-pyridinyl)quinolin-4-amine is sourced from PubChem (CID 126531213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).