4-(4-fluorophenyl)-N-[4-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]sulfonylphenyl]pyrimidin-2-amine

C32H31FN6O2S — CID 59242850

IUPAC4-(4-fluorophenyl)-N-[4-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]sulfonylphenyl]pyrimidin-2-amine
SMILESCN(Cc1cccc2cccnc12)C1CCN(S(=O)(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C32H31FN6O2S/c1-38(22-25-5-2-4-24-6-3-18-34-31(24)25)28-16-20-39(21-17-28)42(40,41)29-13-11-27(12-14-29)36-32-35-19-15-30(37-32)23-7-9-26(33)10-8-23/h2-15,18-19,28H,16-17,20-22H2,1H3,(H,35,36,37)
InChIKeyTYTCTCRCAJYECK-UHFFFAOYSA-N
MW582.71 g/mol
LogP5.86
Rot. Bonds8

About 4-(4-fluorophenyl)-N-[4-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]sulfonylphenyl]pyrimidin-2-amine

4-(4-fluorophenyl)-N-[4-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]sulfonylphenyl]pyrimidin-2-amine (PubChem CID 59242850) has the molecular formula C32H31FN6O2S and a molecular weight of 582.71 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[4-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]sulfonylphenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[4-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]sulfonylphenyl]pyrimidin-2-amine
PubChem CID59242850
Molecular FormulaC32H31FN6O2S
Molecular Weight582.71 g/mol
Exact Mass582.22
IUPAC Name4-(4-fluorophenyl)-N-[4-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]sulfonylphenyl]pyrimidin-2-amine
SMILESCN(Cc1cccc2cccnc12)C1CCN(S(=O)(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C32H31FN6O2S/c1-38(22-25-5-2-4-24-6-3-18-34-31(24)25)28-16-20-39(21-17-28)42(40,41)29-13-11-27(12-14-29)36-32-35-19-15-30(37-32)23-7-9-26(33)10-8-23/h2-15,18-19,28H,16-17,20-22H2,1H3,(H,35,36,37)
InChIKeyTYTCTCRCAJYECK-UHFFFAOYSA-N
XLogP5.86
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 ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[4-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]sulfonylphenyl]pyrimidin-2-amine?
The IUPAC name of 4-(4-fluorophenyl)-N-[4-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]sulfonylphenyl]pyrimidin-2-amine (CID 59242850) is 4-(4-fluorophenyl)-N-[4-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]sulfonylphenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[4-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]sulfonylphenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-fluorophenyl)-N-[4-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]sulfonylphenyl]pyrimidin-2-amine is CN(Cc1cccc2cccnc12)C1CCN(S(=O)(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4)n3)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[4-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]sulfonylphenyl]pyrimidin-2-amine?
The InChIKey is TYTCTCRCAJYECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O2S/c1-38(22-25-5-2-4-24-6-3-18-34-31(24)25)28-16-20-39(21-17-28)42(40,41)29-13-11-27(12-14-29)36-32-35-19-15-30(37-32)23-7-9-26(33)10-8-23/h2-15,18-19,28H,16-17,20-22H2,1H3,(H,35,36,37).
What are the key properties of 4-(4-fluorophenyl)-N-[4-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]sulfonylphenyl]pyrimidin-2-amine?
4-(4-fluorophenyl)-N-[4-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]sulfonylphenyl]pyrimidin-2-amine has a molecular weight of 582.71 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[4-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]sulfonylphenyl]pyrimidin-2-amine is sourced from PubChem (CID 59242850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).