2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine

C27H31FN8O2S — CID 59274781

IUPAC2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESCc1cc(CNC2CCN(S(=O)(=O)c3ccc(Nc4nccc(Nc5ccc(F)cc5)n4)cc3)CC2)n(C)n1
InChIInChI=1S/C27H31FN8O2S/c1-19-17-24(35(2)34-19)18-30-21-12-15-36(16-13-21)39(37,38)25-9-7-23(8-10-25)32-27-29-14-11-26(33-27)31-22-5-3-20(28)4-6-22/h3-11,14,17,21,30H,12-13,15-16,18H2,1-2H3,(H2,29,31,32,33)
InChIKeyFMCGANLVAPWNMM-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.09
Rot. Bonds9

About 2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine

2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine (PubChem CID 59274781) has the molecular formula C27H31FN8O2S and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
PubChem CID59274781
Molecular FormulaC27H31FN8O2S
Molecular Weight550.66 g/mol
Exact Mass550.23
IUPAC Name2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESCc1cc(CNC2CCN(S(=O)(=O)c3ccc(Nc4nccc(Nc5ccc(F)cc5)n4)cc3)CC2)n(C)n1
InChIInChI=1S/C27H31FN8O2S/c1-19-17-24(35(2)34-19)18-30-21-12-15-36(16-13-21)39(37,38)25-9-7-23(8-10-25)32-27-29-14-11-26(33-27)31-22-5-3-20(28)4-6-22/h3-11,14,17,21,30H,12-13,15-16,18H2,1-2H3,(H2,29,31,32,33)
InChIKeyFMCGANLVAPWNMM-UHFFFAOYSA-N
XLogP4.09
TPSA117.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine (CID 59274781) is 2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine is Cc1cc(CNC2CCN(S(=O)(=O)c3ccc(Nc4nccc(Nc5ccc(F)cc5)n4)cc3)CC2)n(C)n1.
What is the InChIKey of 2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is FMCGANLVAPWNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O2S/c1-19-17-24(35(2)34-19)18-30-21-12-15-36(16-13-21)39(37,38)25-9-7-23(8-10-25)32-27-29-14-11-26(33-27)31-22-5-3-20(28)4-6-22/h3-11,14,17,21,30H,12-13,15-16,18H2,1-2H3,(H2,29,31,32,33).
What are the key properties of 2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 550.66 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59274781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).