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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Related Compounds

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea
CID 137404286
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea
CID 157149094
sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride
CID 175013477
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea
CID 137404121
1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 160593418
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-methoxypyridazin-3-yl)sulfonylurea
CID 137404026
CID 175753184
CID 175753184
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea
CID 137403784
sodium;1-(4,5-diethyl-1-methylpyrazol-3-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;formamide;hydride
CID 175011213
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]sulfonylurea
CID 155076487
1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
CID 166511696
1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[[ethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-[[methyl(propan-2-yl)amino]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-[[methyl(propan-2-yl)amino]methyl]pyrazol-3-yl]sulfonylurea
CID 161225114

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).