tert-butyl 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylate

C26H23FN6O3 — CID 155676917

IUPACtert-butyl 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cn1
InChIInChI=1S/C26H23FN6O3/c1-26(2,3)36-24(34)21-6-4-15(11-29-21)18-12-30-25(33-14-16(10-28)32-23(18)33)31-13-19-17-8-9-35-22(17)7-5-20(19)27/h4-7,11-12,14H,8-9,13H2,1-3H3,(H,30,31)
InChIKeyLZTNHFKAVYPBJG-UHFFFAOYSA-N
MW486.51 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylate

tert-butyl 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylate (PubChem CID 155676917) has the molecular formula C26H23FN6O3 and a molecular weight of 486.51 g/mol. Its IUPAC name is tert-butyl 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylate
PubChem CID155676917
Molecular FormulaC26H23FN6O3
Molecular Weight486.51 g/mol
Exact Mass486.18
IUPAC Nametert-butyl 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cn1
InChIInChI=1S/C26H23FN6O3/c1-26(2,3)36-24(34)21-6-4-15(11-29-21)18-12-30-25(33-14-16(10-28)32-23(18)33)31-13-19-17-8-9-35-22(17)7-5-20(19)27/h4-7,11-12,14H,8-9,13H2,1-3H3,(H,30,31)
InChIKeyLZTNHFKAVYPBJG-UHFFFAOYSA-N
XLogP4.30
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylate (CID 155676917) is tert-butyl 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cn1.
What is the InChIKey of tert-butyl 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylate?
The InChIKey is LZTNHFKAVYPBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O3/c1-26(2,3)36-24(34)21-6-4-15(11-29-21)18-12-30-25(33-14-16(10-28)32-23(18)33)31-13-19-17-8-9-35-22(17)7-5-20(19)27/h4-7,11-12,14H,8-9,13H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylate?
tert-butyl 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylate has a molecular weight of 486.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylate is sourced from PubChem (CID 155676917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).