[(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

C23H33N5O4S — CID 171087188

IUPAC[(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cnc(Nc3ccc(S(=O)(=O)NC(C)C)cc3)nc2)C1
InChIInChI=1S/C23H33N5O4S/c1-5-16(4)26-23(29)32-20-9-6-17(12-20)18-13-24-22(25-14-18)27-19-7-10-21(11-8-19)33(30,31)28-15(2)3/h7-8,10-11,13-17,20,28H,5-6,9,12H2,1-4H3,(H,26,29)(H,24,25,27)/t16-,17-,20+/m0/s1
InChIKeyWHGTWKHGHPVHQD-ABSDTBQOSA-N
MW475.62 g/mol
LogP4.07
Rot. Bonds9

About [(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

[(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 171087188) has the molecular formula C23H33N5O4S and a molecular weight of 475.62 g/mol. Its IUPAC name is [(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
PubChem CID171087188
Molecular FormulaC23H33N5O4S
Molecular Weight475.62 g/mol
Exact Mass475.23
IUPAC Name[(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cnc(Nc3ccc(S(=O)(=O)NC(C)C)cc3)nc2)C1
InChIInChI=1S/C23H33N5O4S/c1-5-16(4)26-23(29)32-20-9-6-17(12-20)18-13-24-22(25-14-18)27-19-7-10-21(11-8-19)33(30,31)28-15(2)3/h7-8,10-11,13-17,20,28H,5-6,9,12H2,1-4H3,(H,26,29)(H,24,25,27)/t16-,17-,20+/m0/s1
InChIKeyWHGTWKHGHPVHQD-ABSDTBQOSA-N
XLogP4.07
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate
CID 171087464
[(3S)-3-[2-[2-fluoro-4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087206
[3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087825
[(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 171087395
[(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 171087379
[(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087297
[3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
CID 171087639
[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874944
[(1S,3R)-3-[5-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]pyrazin-2-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176902417
[(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate
CID 171087254
[(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087648
[(1S,3R)-3-[1-(4-sulfamoylanilino)pyrrolo[1,2-a]pyrazin-4-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087181

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 171087188) is [(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is CC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cnc(Nc3ccc(S(=O)(=O)NC(C)C)cc3)nc2)C1.
What is the InChIKey of [(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is WHGTWKHGHPVHQD-ABSDTBQOSA-N. The full InChI is InChI=1S/C23H33N5O4S/c1-5-16(4)26-23(29)32-20-9-6-17(12-20)18-13-24-22(25-14-18)27-19-7-10-21(11-8-19)33(30,31)28-15(2)3/h7-8,10-11,13-17,20,28H,5-6,9,12H2,1-4H3,(H,26,29)(H,24,25,27)/t16-,17-,20+/m0/s1.
What are the key properties of [(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
[(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 475.62 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 171087188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).