[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol

C22H17FN6O2 — CID 155788044

IUPAC[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol
SMILES[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3CO)c2n1
InChIInChI=1S/C22H17FN6O2/c1-24-20-11-29-21(28-20)16(13-3-2-7-25-18(13)12-30)10-27-22(29)26-9-15-14-6-8-31-19(14)5-4-17(15)23/h2-5,7,10-11,30H,6,8-9,12H2,(H,26,27)
InChIKeyUBZTUYGDGBPIIZ-UHFFFAOYSA-N
MW416.42 g/mol
LogP3.52
Rot. Bonds5

About [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol

[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol (PubChem CID 155788044) has the molecular formula C22H17FN6O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol
PubChem CID155788044
Molecular FormulaC22H17FN6O2
Molecular Weight416.42 g/mol
Exact Mass416.14
IUPAC Name[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol
SMILES[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3CO)c2n1
InChIInChI=1S/C22H17FN6O2/c1-24-20-11-29-21(28-20)16(13-3-2-7-25-18(13)12-30)10-27-22(29)26-9-15-14-6-8-31-19(14)5-4-17(15)23/h2-5,7,10-11,30H,6,8-9,12H2,(H,26,27)
InChIKeyUBZTUYGDGBPIIZ-UHFFFAOYSA-N
XLogP3.52
TPSA88.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol with MolForge

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Related Compounds

Mak-683
CID 121412508
8-(4-((Dimethylamino)methyl)-2-methylphenyl)-5-(((5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl)amino)imidazo[1,2-c]pyrimidine-2-carbonitrile
CID 155788096
3-[4-Amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 44565861
6-Methyl-5-(2-methyl-4-pyrrolo[1,2-a]pyrazin-1-yloxyphenyl)imidazo[1,2-a]pyrazine
CID 92044504
(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol
CID 132190245
US10676479, Example 10
CID 139346214
2-(4-allyloxyphenyl)-N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-8-amine
CID 10117496
Antiproliferative agent-14
CID 86280647
5-Fluoro-4-[[[8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 156022749
5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
CID 162368300
Cis-3-[8-Amino-1-(4-Phenoxyphenyl)imidazo[1,5-A]pyrazin-3-Yl]cyclobutanol
CID 44539087
US11091495, Example 228
CID 152324986

Frequently Asked Questions

What is the IUPAC name of [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol?
The IUPAC name of [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol (CID 155788044) is [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol?
The canonical SMILES for [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol is [C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3CO)c2n1.
What is the InChIKey of [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol?
The InChIKey is UBZTUYGDGBPIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2/c1-24-20-11-29-21(28-20)16(13-3-2-7-25-18(13)12-30)10-27-22(29)26-9-15-14-6-8-31-19(14)5-4-17(15)23/h2-5,7,10-11,30H,6,8-9,12H2,(H,26,27).
What are the key properties of [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol?
[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol has a molecular weight of 416.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 155788044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).