5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

C23H23BrN6O3S — CID 57477121

IUPAC5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(Nc3ncc(Br)c(NC4CCN(S(=O)(=O)c5ccccc5)CC4)n3)ccc2N1
InChIInChI=1S/C23H23BrN6O3S/c24-19-14-25-23(27-17-6-7-20-15(12-17)13-21(31)28-20)29-22(19)26-16-8-10-30(11-9-16)34(32,33)18-4-2-1-3-5-18/h1-7,12,14,16H,8-11,13H2,(H,28,31)(H2,25,26,27,29)
InChIKeyIHIOBZWZDSHBAI-UHFFFAOYSA-N
MW543.45 g/mol
LogP3.74
Rot. Bonds6

About 5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (PubChem CID 57477121) has the molecular formula C23H23BrN6O3S and a molecular weight of 543.45 g/mol. Its IUPAC name is 5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
PubChem CID57477121
Molecular FormulaC23H23BrN6O3S
Molecular Weight543.45 g/mol
Exact Mass542.07
IUPAC Name5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(Nc3ncc(Br)c(NC4CCN(S(=O)(=O)c5ccccc5)CC4)n3)ccc2N1
InChIInChI=1S/C23H23BrN6O3S/c24-19-14-25-23(27-17-6-7-20-15(12-17)13-21(31)28-20)29-22(19)26-16-8-10-30(11-9-16)34(32,33)18-4-2-1-3-5-18/h1-7,12,14,16H,8-11,13H2,(H,28,31)(H2,25,26,27,29)
InChIKeyIHIOBZWZDSHBAI-UHFFFAOYSA-N
XLogP3.74
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.45
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (CID 57477121) is 5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is O=C1Cc2cc(Nc3ncc(Br)c(NC4CCN(S(=O)(=O)c5ccccc5)CC4)n3)ccc2N1.
What is the InChIKey of 5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The InChIKey is IHIOBZWZDSHBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN6O3S/c24-19-14-25-23(27-17-6-7-20-15(12-17)13-21(31)28-20)29-22(19)26-16-8-10-30(11-9-16)34(32,33)18-4-2-1-3-5-18/h1-7,12,14,16H,8-11,13H2,(H,28,31)(H2,25,26,27,29).
What are the key properties of 5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one has a molecular weight of 543.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 57477121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).