2-chloro-4-[3-ethyl-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-6-yl]-6-fluorophenol

C28H29ClFN5O — CID 118658928

IUPAC2-chloro-4-[3-ethyl-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-6-yl]-6-fluorophenol
SMILESCCc1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCCC(NC)C2)nc1
InChIInChI=1S/C28H29ClFN5O/c1-3-17-14-32-25-8-6-18(19-12-23(29)28(36)24(30)13-19)11-22(25)27(17)34-20-7-9-26(33-15-20)35-10-4-5-21(16-35)31-2/h6-9,11-15,21,31,36H,3-5,10,16H2,1-2H3,(H,32,34)
InChIKeyTVFHSTSDTGVXAK-UHFFFAOYSA-N
MW506.03 g/mol
LogP6.29
Rot. Bonds6

About 2-chloro-4-[3-ethyl-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-6-yl]-6-fluorophenol

2-chloro-4-[3-ethyl-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-6-yl]-6-fluorophenol (PubChem CID 118658928) has the molecular formula C28H29ClFN5O and a molecular weight of 506.03 g/mol. Its IUPAC name is 2-chloro-4-[3-ethyl-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-6-yl]-6-fluorophenol.

Molecular Properties

Compound Name2-chloro-4-[3-ethyl-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-6-yl]-6-fluorophenol
PubChem CID118658928
Molecular FormulaC28H29ClFN5O
Molecular Weight506.03 g/mol
Exact Mass505.20
IUPAC Name2-chloro-4-[3-ethyl-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-6-yl]-6-fluorophenol
SMILESCCc1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCCC(NC)C2)nc1
InChIInChI=1S/C28H29ClFN5O/c1-3-17-14-32-25-8-6-18(19-12-23(29)28(36)24(30)13-19)11-22(25)27(17)34-20-7-9-26(33-15-20)35-10-4-5-21(16-35)31-2/h6-9,11-15,21,31,36H,3-5,10,16H2,1-2H3,(H,32,34)
InChIKeyTVFHSTSDTGVXAK-UHFFFAOYSA-N
XLogP6.29
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
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 2-chloro-4-[3-ethyl-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-6-yl]-6-fluorophenol?
The IUPAC name of 2-chloro-4-[3-ethyl-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-6-yl]-6-fluorophenol (CID 118658928) is 2-chloro-4-[3-ethyl-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-6-yl]-6-fluorophenol.
What is the SMILES notation for 2-chloro-4-[3-ethyl-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-6-yl]-6-fluorophenol?
The canonical SMILES for 2-chloro-4-[3-ethyl-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-6-yl]-6-fluorophenol is CCc1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCCC(NC)C2)nc1.
What is the InChIKey of 2-chloro-4-[3-ethyl-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-6-yl]-6-fluorophenol?
The InChIKey is TVFHSTSDTGVXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O/c1-3-17-14-32-25-8-6-18(19-12-23(29)28(36)24(30)13-19)11-22(25)27(17)34-20-7-9-26(33-15-20)35-10-4-5-21(16-35)31-2/h6-9,11-15,21,31,36H,3-5,10,16H2,1-2H3,(H,32,34).
What are the key properties of 2-chloro-4-[3-ethyl-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-6-yl]-6-fluorophenol?
2-chloro-4-[3-ethyl-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-6-yl]-6-fluorophenol has a molecular weight of 506.03 g/mol, XLogP of 6.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-ethyl-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-6-yl]-6-fluorophenol is sourced from PubChem (CID 118658928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).