4-[[5-[3-[(4-cyclopropyl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide

C21H22FN5O3S2 — CID 171087433

IUPAC4-[[5-[3-[(4-cyclopropyl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(C3CC(COc4nscc4C4CC4)C3)cn2)c(F)c1
InChIInChI=1S/C21H22FN5O3S2/c22-18-7-16(32(23,28)29)3-4-19(18)26-21-24-8-15(9-25-21)14-5-12(6-14)10-30-20-17(11-31-27-20)13-1-2-13/h3-4,7-9,11-14H,1-2,5-6,10H2,(H2,23,28,29)(H,24,25,26)
InChIKeyLNZJEQQLVMJWBD-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.91
Rot. Bonds8

About 4-[[5-[3-[(4-cyclopropyl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide

4-[[5-[3-[(4-cyclopropyl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide (PubChem CID 171087433) has the molecular formula C21H22FN5O3S2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 4-[[5-[3-[(4-cyclopropyl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[3-[(4-cyclopropyl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide
PubChem CID171087433
Molecular FormulaC21H22FN5O3S2
Molecular Weight475.57 g/mol
Exact Mass475.11
IUPAC Name4-[[5-[3-[(4-cyclopropyl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(C3CC(COc4nscc4C4CC4)C3)cn2)c(F)c1
InChIInChI=1S/C21H22FN5O3S2/c22-18-7-16(32(23,28)29)3-4-19(18)26-21-24-8-15(9-25-21)14-5-12(6-14)10-30-20-17(11-31-27-20)13-1-2-13/h3-4,7-9,11-14H,1-2,5-6,10H2,(H2,23,28,29)(H,24,25,26)
InChIKeyLNZJEQQLVMJWBD-UHFFFAOYSA-N
XLogP3.91
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[(4-cyclopropyl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[[5-[3-[(4-cyclopropyl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide (CID 171087433) is 4-[[5-[3-[(4-cyclopropyl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[[5-[3-[(4-cyclopropyl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[[5-[3-[(4-cyclopropyl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(C3CC(COc4nscc4C4CC4)C3)cn2)c(F)c1.
What is the InChIKey of 4-[[5-[3-[(4-cyclopropyl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide?
The InChIKey is LNZJEQQLVMJWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S2/c22-18-7-16(32(23,28)29)3-4-19(18)26-21-24-8-15(9-25-21)14-5-12(6-14)10-30-20-17(11-31-27-20)13-1-2-13/h3-4,7-9,11-14H,1-2,5-6,10H2,(H2,23,28,29)(H,24,25,26).
What are the key properties of 4-[[5-[3-[(4-cyclopropyl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide?
4-[[5-[3-[(4-cyclopropyl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide has a molecular weight of 475.57 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-[(4-cyclopropyl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 171087433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).