3-fluoro-4-[[5-[3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide

C21H24FN5O3S2 — CID 171087217

IUPAC3-fluoro-4-[[5-[3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(C)c1csnc1OCC1CC(c2cnc(Nc3ccc(S(N)(=O)=O)cc3F)nc2)C1
InChIInChI=1S/C21H24FN5O3S2/c1-12(2)17-11-31-27-20(17)30-10-13-5-14(6-13)15-8-24-21(25-9-15)26-19-4-3-16(7-18(19)22)32(23,28)29/h3-4,7-9,11-14H,5-6,10H2,1-2H3,(H2,23,28,29)(H,24,25,26)
InChIKeyVPLGJTPTLXBZTH-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.16
Rot. Bonds8

About 3-fluoro-4-[[5-[3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide

3-fluoro-4-[[5-[3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 171087217) has the molecular formula C21H24FN5O3S2 and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-fluoro-4-[[5-[3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[[5-[3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID171087217
Molecular FormulaC21H24FN5O3S2
Molecular Weight477.59 g/mol
Exact Mass477.13
IUPAC Name3-fluoro-4-[[5-[3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(C)c1csnc1OCC1CC(c2cnc(Nc3ccc(S(N)(=O)=O)cc3F)nc2)C1
InChIInChI=1S/C21H24FN5O3S2/c1-12(2)17-11-31-27-20(17)30-10-13-5-14(6-13)15-8-24-21(25-9-15)26-19-4-3-16(7-18(19)22)32(23,28)29/h3-4,7-9,11-14H,5-6,10H2,1-2H3,(H2,23,28,29)(H,24,25,26)
InChIKeyVPLGJTPTLXBZTH-UHFFFAOYSA-N
XLogP4.16
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-4-[[5-[3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-[3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[[5-[3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 171087217) is 3-fluoro-4-[[5-[3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[[5-[3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[[5-[3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide is CC(C)c1csnc1OCC1CC(c2cnc(Nc3ccc(S(N)(=O)=O)cc3F)nc2)C1.
What is the InChIKey of 3-fluoro-4-[[5-[3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is VPLGJTPTLXBZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S2/c1-12(2)17-11-31-27-20(17)30-10-13-5-14(6-13)15-8-24-21(25-9-15)26-19-4-3-16(7-18(19)22)32(23,28)29/h3-4,7-9,11-14H,5-6,10H2,1-2H3,(H2,23,28,29)(H,24,25,26).
What are the key properties of 3-fluoro-4-[[5-[3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide?
3-fluoro-4-[[5-[3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 477.59 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-[3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 171087217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).