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6-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one

C21H22N6O3S — CID 122342159

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCN(c4cc(-n5cccc5)ncn4)CC3)ccc2N1
InChIInChI=1S/C21H22N6O3S/c28-21-6-3-16-13-17(4-5-18(16)24-21)31(29,30)27-11-9-26(10-12-27)20-14-19(22-15-23-20)25-7-1-2-8-25/h1-2,4-5,7-8,13-15H,3,6,9-12H2,(H,24,28)
InChIKeyTYDQBGQITDWROP-UHFFFAOYSA-N
MW438.51 g/mol
LogP1.66
Rot. Bonds4

About 6-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one

6-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 122342159) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 6-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
PubChem CID122342159
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name6-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCN(c4cc(-n5cccc5)ncn4)CC3)ccc2N1
InChIInChI=1S/C21H22N6O3S/c28-21-6-3-16-13-17(4-5-18(16)24-21)31(29,30)27-11-9-26(10-12-27)20-14-19(22-15-23-20)25-7-1-2-8-25/h1-2,4-5,7-8,13-15H,3,6,9-12H2,(H,24,28)
InChIKeyTYDQBGQITDWROP-UHFFFAOYSA-N
XLogP1.66
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one (CID 122342159) is 6-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(S(=O)(=O)N3CCN(c4cc(-n5cccc5)ncn4)CC3)ccc2N1.
What is the InChIKey of 6-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is TYDQBGQITDWROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c28-21-6-3-16-13-17(4-5-18(16)24-21)31(29,30)27-11-9-26(10-12-27)20-14-19(22-15-23-20)25-7-1-2-8-25/h1-2,4-5,7-8,13-15H,3,6,9-12H2,(H,24,28).
What are the key properties of 6-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
6-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 438.51 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 122342159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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