5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile

C22H17FN6O2 — CID 139371653

IUPAC5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESN#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(CO)nc3)c2n1
InChIInChI=1S/C22H17FN6O2/c23-19-3-4-20-16(5-6-31-20)18(19)10-27-22-26-9-17(13-1-2-14(12-30)25-8-13)21-28-15(7-24)11-29(21)22/h1-4,8-9,11,30H,5-6,10,12H2,(H,26,27)
InChIKeyRELJOVYVSLYYAF-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.84
Rot. Bonds5

About 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile

5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile (PubChem CID 139371653) has the molecular formula C22H17FN6O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile
PubChem CID139371653
Molecular FormulaC22H17FN6O2
Molecular Weight416.42 g/mol
Exact Mass416.14
IUPAC Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESN#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(CO)nc3)c2n1
InChIInChI=1S/C22H17FN6O2/c23-19-3-4-20-16(5-6-31-20)18(19)10-27-22-26-9-17(13-1-2-14(12-30)25-8-13)21-28-15(7-24)11-29(21)22/h1-4,8-9,11,30H,5-6,10,12H2,(H,26,27)
InChIKeyRELJOVYVSLYYAF-UHFFFAOYSA-N
XLogP2.84
TPSA108.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile (CID 139371653) is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile is N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(CO)nc3)c2n1.
What is the InChIKey of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?
The InChIKey is RELJOVYVSLYYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2/c23-19-3-4-20-16(5-6-31-20)18(19)10-27-22-26-9-17(13-1-2-14(12-30)25-8-13)21-28-15(7-24)11-29(21)22/h1-4,8-9,11,30H,5-6,10,12H2,(H,26,27).
What are the key properties of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile has a molecular weight of 416.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(hydroxymethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile is sourced from PubChem (CID 139371653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).