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]methylamino]ethanesulfonyl fluoride

C23H25F2N7O3S — CID 155369165

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]methylamino]ethanesulfonyl fluoride
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(CNCCS(=O)(=O)F)nc23)n(C)n1
InChIInChI=1S/C23H25F2N7O3S/c1-14-9-20(31(2)30-14)18-12-28-23(27-11-17-16-5-7-35-21(16)4-3-19(17)24)32-13-15(29-22(18)32)10-26-6-8-36(25,33)34/h3-4,9,12-13,26H,5-8,10-11H2,1-2H3,(H,27,28)
InChIKeyPDIOGMZANVLCAM-UHFFFAOYSA-N
MW517.56 g/mol
LogP2.51
Rot. Bonds9

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]methylamino]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]methylamino]ethanesulfonyl fluoride (PubChem CID 155369165) has the molecular formula C23H25F2N7O3S and a molecular weight of 517.56 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]methylamino]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]methylamino]ethanesulfonyl fluoride
PubChem CID155369165
Molecular FormulaC23H25F2N7O3S
Molecular Weight517.56 g/mol
Exact Mass517.17
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]methylamino]ethanesulfonyl fluoride
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(CNCCS(=O)(=O)F)nc23)n(C)n1
InChIInChI=1S/C23H25F2N7O3S/c1-14-9-20(31(2)30-14)18-12-28-23(27-11-17-16-5-7-35-21(16)4-3-19(17)24)32-13-15(29-22(18)32)10-26-6-8-36(25,33)34/h3-4,9,12-13,26H,5-8,10-11H2,1-2H3,(H,27,28)
InChIKeyPDIOGMZANVLCAM-UHFFFAOYSA-N
XLogP2.51
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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]methylamino]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]methylamino]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]methylamino]ethanesulfonyl fluoride (CID 155369165) 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]methylamino]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]methylamino]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]methylamino]ethanesulfonyl fluoride is Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(CNCCS(=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]methylamino]ethanesulfonyl fluoride?
The InChIKey is PDIOGMZANVLCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O3S/c1-14-9-20(31(2)30-14)18-12-28-23(27-11-17-16-5-7-35-21(16)4-3-19(17)24)32-13-15(29-22(18)32)10-26-6-8-36(25,33)34/h3-4,9,12-13,26H,5-8,10-11H2,1-2H3,(H,27,28).
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]methylamino]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]methylamino]ethanesulfonyl fluoride has a molecular weight of 517.56 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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]methylamino]ethanesulfonyl fluoride is sourced from PubChem (CID 155369165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).