5-(benzenesulfonyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine

C20H20FN5O2S — CID 91887069

IUPAC5-(benzenesulfonyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
SMILESNc1nc(N2CCN(c3ccc(F)cc3)CC2)ncc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20FN5O2S/c21-15-6-8-16(9-7-15)25-10-12-26(13-11-25)20-23-14-18(19(22)24-20)29(27,28)17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H2,22,23,24)
InChIKeyIRVUDENIYCADFX-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.36
Rot. Bonds4

About 5-(benzenesulfonyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine

5-(benzenesulfonyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine (PubChem CID 91887069) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
PubChem CID91887069
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name5-(benzenesulfonyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
SMILESNc1nc(N2CCN(c3ccc(F)cc3)CC2)ncc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20FN5O2S/c21-15-6-8-16(9-7-15)25-10-12-26(13-11-25)20-23-14-18(19(22)24-20)29(27,28)17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H2,22,23,24)
InChIKeyIRVUDENIYCADFX-UHFFFAOYSA-N
XLogP2.36
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-(benzenesulfonyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine (CID 91887069) is 5-(benzenesulfonyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-(benzenesulfonyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-(benzenesulfonyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine is Nc1nc(N2CCN(c3ccc(F)cc3)CC2)ncc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is IRVUDENIYCADFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c21-15-6-8-16(9-7-15)25-10-12-26(13-11-25)20-23-14-18(19(22)24-20)29(27,28)17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H2,22,23,24).
What are the key properties of 5-(benzenesulfonyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine?
5-(benzenesulfonyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 413.48 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 91887069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).