4-[3-butyl-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-6-yl]-2-chloro-6-fluorophenol

C28H29ClFN5O — CID 66715721

IUPAC4-[3-butyl-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-6-yl]-2-chloro-6-fluorophenol
SMILESCCCCc1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCNCC2)nc1
InChIInChI=1S/C28H29ClFN5O/c1-2-3-4-19-16-32-25-7-5-18(20-14-23(29)28(36)24(30)15-20)13-22(25)27(19)34-21-6-8-26(33-17-21)35-11-9-31-10-12-35/h5-8,13-17,31,36H,2-4,9-12H2,1H3,(H,32,34)
InChIKeyYEDQUXACDZOBRJ-UHFFFAOYSA-N
MW506.03 g/mol
LogP6.29
Rot. Bonds7

About 4-[3-butyl-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-6-yl]-2-chloro-6-fluorophenol

4-[3-butyl-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-6-yl]-2-chloro-6-fluorophenol (PubChem CID 66715721) has the molecular formula C28H29ClFN5O and a molecular weight of 506.03 g/mol. Its IUPAC name is 4-[3-butyl-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-6-yl]-2-chloro-6-fluorophenol.

Molecular Properties

Compound Name4-[3-butyl-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-6-yl]-2-chloro-6-fluorophenol
PubChem CID66715721
Molecular FormulaC28H29ClFN5O
Molecular Weight506.03 g/mol
Exact Mass505.20
IUPAC Name4-[3-butyl-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-6-yl]-2-chloro-6-fluorophenol
SMILESCCCCc1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCNCC2)nc1
InChIInChI=1S/C28H29ClFN5O/c1-2-3-4-19-16-32-25-7-5-18(20-14-23(29)28(36)24(30)15-20)13-22(25)27(19)34-21-6-8-26(33-17-21)35-11-9-31-10-12-35/h5-8,13-17,31,36H,2-4,9-12H2,1H3,(H,32,34)
InChIKeyYEDQUXACDZOBRJ-UHFFFAOYSA-N
XLogP6.29
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.03
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-butyl-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-6-yl]-2-chloro-6-fluorophenol?
The IUPAC name of 4-[3-butyl-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-6-yl]-2-chloro-6-fluorophenol (CID 66715721) is 4-[3-butyl-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-6-yl]-2-chloro-6-fluorophenol.
What is the SMILES notation for 4-[3-butyl-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-6-yl]-2-chloro-6-fluorophenol?
The canonical SMILES for 4-[3-butyl-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-6-yl]-2-chloro-6-fluorophenol is CCCCc1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCNCC2)nc1.
What is the InChIKey of 4-[3-butyl-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-6-yl]-2-chloro-6-fluorophenol?
The InChIKey is YEDQUXACDZOBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O/c1-2-3-4-19-16-32-25-7-5-18(20-14-23(29)28(36)24(30)15-20)13-22(25)27(19)34-21-6-8-26(33-17-21)35-11-9-31-10-12-35/h5-8,13-17,31,36H,2-4,9-12H2,1H3,(H,32,34).
What are the key properties of 4-[3-butyl-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-6-yl]-2-chloro-6-fluorophenol?
4-[3-butyl-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-6-yl]-2-chloro-6-fluorophenol has a molecular weight of 506.03 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-butyl-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-6-yl]-2-chloro-6-fluorophenol is sourced from PubChem (CID 66715721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).