4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N,N,3-trimethylbenzenesulfonamide

C25H23FN6O3S — CID 155788140

IUPAC4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N,N,3-trimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12
InChIInChI=1S/C25H23FN6O3S/c1-15-10-17(36(33,34)31(2)3)4-5-18(15)21-13-29-25(32-14-16(11-27)30-24(21)32)28-12-20-19-8-9-35-23(19)7-6-22(20)26/h4-7,10,13-14H,8-9,12H2,1-3H3,(H,28,29)
InChIKeyYWKQPPBXESIUPC-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.51
Rot. Bonds6

About 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N,N,3-trimethylbenzenesulfonamide

4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N,N,3-trimethylbenzenesulfonamide (PubChem CID 155788140) has the molecular formula C25H23FN6O3S and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N,N,3-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N,N,3-trimethylbenzenesulfonamide
PubChem CID155788140
Molecular FormulaC25H23FN6O3S
Molecular Weight506.56 g/mol
Exact Mass506.15
IUPAC Name4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N,N,3-trimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12
InChIInChI=1S/C25H23FN6O3S/c1-15-10-17(36(33,34)31(2)3)4-5-18(15)21-13-29-25(32-14-16(11-27)30-24(21)32)28-12-20-19-8-9-35-23(19)7-6-22(20)26/h4-7,10,13-14H,8-9,12H2,1-3H3,(H,28,29)
InChIKeyYWKQPPBXESIUPC-UHFFFAOYSA-N
XLogP3.51
TPSA112.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N,N,3-trimethylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N,N,3-trimethylbenzenesulfonamide?
The IUPAC name of 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N,N,3-trimethylbenzenesulfonamide (CID 155788140) is 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N,N,3-trimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N,N,3-trimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N,N,3-trimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12.
What is the InChIKey of 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N,N,3-trimethylbenzenesulfonamide?
The InChIKey is YWKQPPBXESIUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3S/c1-15-10-17(36(33,34)31(2)3)4-5-18(15)21-13-29-25(32-14-16(11-27)30-24(21)32)28-12-20-19-8-9-35-23(19)7-6-22(20)26/h4-7,10,13-14H,8-9,12H2,1-3H3,(H,28,29).
What are the key properties of 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N,N,3-trimethylbenzenesulfonamide?
4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N,N,3-trimethylbenzenesulfonamide has a molecular weight of 506.56 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N,N,3-trimethylbenzenesulfonamide is sourced from PubChem (CID 155788140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).