N-ethyl-N-[1-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]quinolin-8-amine

C32H31FN6O2S — CID 25061800

IUPACN-ethyl-N-[1-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]quinolin-8-amine
SMILESCCN(c1cccc2cccnc12)C1CCN(S(=O)(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C32H31FN6O2S/c1-2-39(30-7-3-5-24-6-4-19-34-31(24)30)27-17-21-38(22-18-27)42(40,41)28-14-12-26(13-15-28)36-32-35-20-16-29(37-32)23-8-10-25(33)11-9-23/h3-16,19-20,27H,2,17-18,21-22H2,1H3,(H,35,36,37)
InChIKeyAFDLLUKWQVBPDW-UHFFFAOYSA-N
MW582.71 g/mol
LogP6.25
Rot. Bonds8

About N-ethyl-N-[1-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]quinolin-8-amine

N-ethyl-N-[1-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]quinolin-8-amine (PubChem CID 25061800) has the molecular formula C32H31FN6O2S and a molecular weight of 582.71 g/mol. Its IUPAC name is N-ethyl-N-[1-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]quinolin-8-amine.

Molecular Properties

Compound NameN-ethyl-N-[1-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]quinolin-8-amine
PubChem CID25061800
Molecular FormulaC32H31FN6O2S
Molecular Weight582.71 g/mol
Exact Mass582.22
IUPAC NameN-ethyl-N-[1-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]quinolin-8-amine
SMILESCCN(c1cccc2cccnc12)C1CCN(S(=O)(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C32H31FN6O2S/c1-2-39(30-7-3-5-24-6-4-19-34-31(24)30)27-17-21-38(22-18-27)42(40,41)28-14-12-26(13-15-28)36-32-35-20-16-29(37-32)23-8-10-25(33)11-9-23/h3-16,19-20,27H,2,17-18,21-22H2,1H3,(H,35,36,37)
InChIKeyAFDLLUKWQVBPDW-UHFFFAOYSA-N
XLogP6.25
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]quinolin-8-amine?
The IUPAC name of N-ethyl-N-[1-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]quinolin-8-amine (CID 25061800) is N-ethyl-N-[1-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]quinolin-8-amine.
What is the SMILES notation for N-ethyl-N-[1-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]quinolin-8-amine?
The canonical SMILES for N-ethyl-N-[1-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]quinolin-8-amine is CCN(c1cccc2cccnc12)C1CCN(S(=O)(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4)n3)cc2)CC1.
What is the InChIKey of N-ethyl-N-[1-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]quinolin-8-amine?
The InChIKey is AFDLLUKWQVBPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O2S/c1-2-39(30-7-3-5-24-6-4-19-34-31(24)30)27-17-21-38(22-18-27)42(40,41)28-14-12-26(13-15-28)36-32-35-20-16-29(37-32)23-8-10-25(33)11-9-23/h3-16,19-20,27H,2,17-18,21-22H2,1H3,(H,35,36,37).
What are the key properties of N-ethyl-N-[1-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]quinolin-8-amine?
N-ethyl-N-[1-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]quinolin-8-amine has a molecular weight of 582.71 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]quinolin-8-amine is sourced from PubChem (CID 25061800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).