5-bromo-N-[[6-[3-(fluoromethyl)piperazin-1-yl]-2-pyridinyl]methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine

C24H25BrFN7O2S — CID 168933730

IUPAC5-bromo-N-[[6-[3-(fluoromethyl)piperazin-1-yl]-2-pyridinyl]methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3c(NCc4cccc(N5CCNC(CF)C5)n4)ncnc32)cc1
InChIInChI=1S/C24H25BrFN7O2S/c1-16-5-7-19(8-6-16)36(34,35)33-14-20(25)22-23(29-15-30-24(22)33)28-12-17-3-2-4-21(31-17)32-10-9-27-18(11-26)13-32/h2-8,14-15,18,27H,9-13H2,1H3,(H,28,29,30)
InChIKeyMOXBFXUBWIBXQZ-UHFFFAOYSA-N
MW574.48 g/mol
LogP3.49
Rot. Bonds7

About 5-bromo-N-[[6-[3-(fluoromethyl)piperazin-1-yl]-2-pyridinyl]methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine

5-bromo-N-[[6-[3-(fluoromethyl)piperazin-1-yl]-2-pyridinyl]methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 168933730) has the molecular formula C24H25BrFN7O2S and a molecular weight of 574.48 g/mol. Its IUPAC name is 5-bromo-N-[[6-[3-(fluoromethyl)piperazin-1-yl]-2-pyridinyl]methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-[[6-[3-(fluoromethyl)piperazin-1-yl]-2-pyridinyl]methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID168933730
Molecular FormulaC24H25BrFN7O2S
Molecular Weight574.48 g/mol
Exact Mass573.10
IUPAC Name5-bromo-N-[[6-[3-(fluoromethyl)piperazin-1-yl]-2-pyridinyl]methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3c(NCc4cccc(N5CCNC(CF)C5)n4)ncnc32)cc1
InChIInChI=1S/C24H25BrFN7O2S/c1-16-5-7-19(8-6-16)36(34,35)33-14-20(25)22-23(29-15-30-24(22)33)28-12-17-3-2-4-21(31-17)32-10-9-27-18(11-26)13-32/h2-8,14-15,18,27H,9-13H2,1H3,(H,28,29,30)
InChIKeyMOXBFXUBWIBXQZ-UHFFFAOYSA-N
XLogP3.49
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[6-[3-(fluoromethyl)piperazin-1-yl]-2-pyridinyl]methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-[[6-[3-(fluoromethyl)piperazin-1-yl]-2-pyridinyl]methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (CID 168933730) is 5-bromo-N-[[6-[3-(fluoromethyl)piperazin-1-yl]-2-pyridinyl]methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-[[6-[3-(fluoromethyl)piperazin-1-yl]-2-pyridinyl]methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-[[6-[3-(fluoromethyl)piperazin-1-yl]-2-pyridinyl]methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2cc(Br)c3c(NCc4cccc(N5CCNC(CF)C5)n4)ncnc32)cc1.
What is the InChIKey of 5-bromo-N-[[6-[3-(fluoromethyl)piperazin-1-yl]-2-pyridinyl]methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MOXBFXUBWIBXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFN7O2S/c1-16-5-7-19(8-6-16)36(34,35)33-14-20(25)22-23(29-15-30-24(22)33)28-12-17-3-2-4-21(31-17)32-10-9-27-18(11-26)13-32/h2-8,14-15,18,27H,9-13H2,1H3,(H,28,29,30).
What are the key properties of 5-bromo-N-[[6-[3-(fluoromethyl)piperazin-1-yl]-2-pyridinyl]methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
5-bromo-N-[[6-[3-(fluoromethyl)piperazin-1-yl]-2-pyridinyl]methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 574.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[6-[3-(fluoromethyl)piperazin-1-yl]-2-pyridinyl]methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 168933730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).