[3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate

C22H29N5O3S — CID 171087315

IUPAC[3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate
SMILESCCC1(NC(=O)OCC2CC(c3cnc(Nc4ccc(S(N)=O)cc4)nc3)C2)CCC1
InChIInChI=1S/C22H29N5O3S/c1-2-22(8-3-9-22)27-21(28)30-14-15-10-16(11-15)17-12-24-20(25-13-17)26-18-4-6-19(7-5-18)31(23)29/h4-7,12-13,15-16H,2-3,8-11,14,23H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyKHJHURHRVRPWPJ-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.75
Rot. Bonds8

About [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate

[3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate (PubChem CID 171087315) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate.

Molecular Properties

Compound Name[3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate
PubChem CID171087315
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name[3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate
SMILESCCC1(NC(=O)OCC2CC(c3cnc(Nc4ccc(S(N)=O)cc4)nc3)C2)CCC1
InChIInChI=1S/C22H29N5O3S/c1-2-22(8-3-9-22)27-21(28)30-14-15-10-16(11-15)17-12-24-20(25-13-17)26-18-4-6-19(7-5-18)31(23)29/h4-7,12-13,15-16H,2-3,8-11,14,23H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyKHJHURHRVRPWPJ-UHFFFAOYSA-N
XLogP3.75
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087825
[3-[2-(4-propan-2-ylsulfonylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087344
[3-[2-[4-(1-methylpyrazol-3-yl)sulfonylanilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087198
4-[[5-[3-[[4-(trifluoromethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfinamide
CID 171087672
4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 171087385
[(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 171087395
ethyl N-[2-(4-methylanilino)pyrimidin-5-yl]carbamate
CID 110178694
[(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 171087188
[(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 171087379
N-[4-(aminomethyl)phenyl]-5-cyclobutylpyrimidin-2-amine
CID 116974942
4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide
CID 162360174
2-anilino-N-(1-ethylcyclobutyl)acetamide
CID 113266947

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate?
The IUPAC name of [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate (CID 171087315) is [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate.
What is the SMILES notation for [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate?
The canonical SMILES for [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate is CCC1(NC(=O)OCC2CC(c3cnc(Nc4ccc(S(N)=O)cc4)nc3)C2)CCC1.
What is the InChIKey of [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate?
The InChIKey is KHJHURHRVRPWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-2-22(8-3-9-22)27-21(28)30-14-15-10-16(11-15)17-12-24-20(25-13-17)26-18-4-6-19(7-5-18)31(23)29/h4-7,12-13,15-16H,2-3,8-11,14,23H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate?
[3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate has a molecular weight of 443.57 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate is sourced from PubChem (CID 171087315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).