1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea

C21H29FN6O3S — CID 137404281

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cncc(N2CCNCC2)n1
InChIInChI=1S/C21H29FN6O3S/c1-13(2)16-9-15(22)10-17(14(3)4)20(16)26-21(29)27-32(30,31)19-12-24-11-18(25-19)28-7-5-23-6-8-28/h9-14,23H,5-8H2,1-4H3,(H2,26,27,29)
InChIKeyRVJHHMQIUPIJQQ-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.78
Rot. Bonds6

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea (PubChem CID 137404281) has the molecular formula C21H29FN6O3S and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea
PubChem CID137404281
Molecular FormulaC21H29FN6O3S
Molecular Weight464.57 g/mol
Exact Mass464.20
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cncc(N2CCNCC2)n1
InChIInChI=1S/C21H29FN6O3S/c1-13(2)16-9-15(22)10-17(14(3)4)20(16)26-21(29)27-32(30,31)19-12-24-11-18(25-19)28-7-5-23-6-8-28/h9-14,23H,5-8H2,1-4H3,(H2,26,27,29)
InChIKeyRVJHHMQIUPIJQQ-UHFFFAOYSA-N
XLogP2.78
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea (CID 137404281) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cncc(N2CCNCC2)n1.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea?
The InChIKey is RVJHHMQIUPIJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O3S/c1-13(2)16-9-15(22)10-17(14(3)4)20(16)26-21(29)27-32(30,31)19-12-24-11-18(25-19)28-7-5-23-6-8-28/h9-14,23H,5-8H2,1-4H3,(H2,26,27,29).
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea has a molecular weight of 464.57 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea is sourced from PubChem (CID 137404281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).