2-[[8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-2-yl]methyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride

C25H28F3N7O5S2 — CID 155383073

IUPAC2-[[8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-2-yl]methyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(CN(CCS(=O)(=O)F)CCS(=O)(=O)F)nc23)n(C)n1
InChIInChI=1S/C25H28F3N7O5S2/c1-16-11-22(33(2)32-16)20-13-30-25(29-12-19-18-5-8-40-23(18)4-3-21(19)26)35-15-17(31-24(20)35)14-34(6-9-41(27,36)37)7-10-42(28,38)39/h3-4,11,13,15H,5-10,12,14H2,1-2H3,(H,29,30)
InChIKeyRNIIMMUVXIAXKW-UHFFFAOYSA-N
MW627.67 g/mol
LogP2.52
Rot. Bonds12

About 2-[[8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-2-yl]methyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride

2-[[8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-2-yl]methyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride (PubChem CID 155383073) has the molecular formula C25H28F3N7O5S2 and a molecular weight of 627.67 g/mol. Its IUPAC name is 2-[[8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-2-yl]methyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride.

Molecular Properties

Compound Name2-[[8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-2-yl]methyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride
PubChem CID155383073
Molecular FormulaC25H28F3N7O5S2
Molecular Weight627.67 g/mol
Exact Mass627.15
IUPAC Name2-[[8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-2-yl]methyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(CN(CCS(=O)(=O)F)CCS(=O)(=O)F)nc23)n(C)n1
InChIInChI=1S/C25H28F3N7O5S2/c1-16-11-22(33(2)32-16)20-13-30-25(29-12-19-18-5-8-40-23(18)4-3-21(19)26)35-15-17(31-24(20)35)14-34(6-9-41(27,36)37)7-10-42(28,38)39/h3-4,11,13,15H,5-10,12,14H2,1-2H3,(H,29,30)
InChIKeyRNIIMMUVXIAXKW-UHFFFAOYSA-N
XLogP2.52
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.67
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[[8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-2-yl]methyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-2-yl]methyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride?
The IUPAC name of 2-[[8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-2-yl]methyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride (CID 155383073) is 2-[[8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-2-yl]methyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride.
What is the SMILES notation for 2-[[8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-2-yl]methyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride?
The canonical SMILES for 2-[[8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-2-yl]methyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride is Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(CN(CCS(=O)(=O)F)CCS(=O)(=O)F)nc23)n(C)n1.
What is the InChIKey of 2-[[8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-2-yl]methyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride?
The InChIKey is RNIIMMUVXIAXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O5S2/c1-16-11-22(33(2)32-16)20-13-30-25(29-12-19-18-5-8-40-23(18)4-3-21(19)26)35-15-17(31-24(20)35)14-34(6-9-41(27,36)37)7-10-42(28,38)39/h3-4,11,13,15H,5-10,12,14H2,1-2H3,(H,29,30).
What are the key properties of 2-[[8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-2-yl]methyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride?
2-[[8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-2-yl]methyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride has a molecular weight of 627.67 g/mol, XLogP of 2.52, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-2-yl]methyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride is sourced from PubChem (CID 155383073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).