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

C22H17FN6O2 — CID 155788060

IUPAC[5-[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(-c3ccc(CO)nc3)c2n1
InChIInChI=1S/C22H17FN6O2/c1-24-20-11-29-21(28-20)16(13-2-3-14(12-30)25-8-13)9-26-22(29)27-10-17-15-6-7-31-19(15)5-4-18(17)23/h2-5,8-9,11,30H,6-7,10,12H2,(H,26,27)
InChIKeyMSRQRMNSSGHXMC-UHFFFAOYSA-N
MW416.42 g/mol
LogP3.52
Rot. Bonds5

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

[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol (PubChem CID 155788060) has the molecular formula C22H17FN6O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is [5-[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[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol
PubChem CID155788060
Molecular FormulaC22H17FN6O2
Molecular Weight416.42 g/mol
Exact Mass416.14
IUPAC Name[5-[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(-c3ccc(CO)nc3)c2n1
InChIInChI=1S/C22H17FN6O2/c1-24-20-11-29-21(28-20)16(13-2-3-14(12-30)25-8-13)9-26-22(29)27-10-17-15-6-7-31-19(15)5-4-18(17)23/h2-5,8-9,11,30H,6-7,10,12H2,(H,26,27)
InChIKeyMSRQRMNSSGHXMC-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 [5-[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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Launch Full Analysis

Related Compounds

Mak-683
CID 121412508
PF-06939999
CID 132200405
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
8-(2,6-dimethyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine
CID 146681125
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
6-(4-Propan-2-yloxyphenyl)-3-(6-propan-2-yloxy-3-pyridinyl)imidazo[1,2-a]pyridine
CID 134179269
6-(2-Methyl-4-propan-2-yloxyphenyl)-3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179844
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methyl-3-pyridinyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine
CID 156018385
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

Frequently Asked Questions

What is the IUPAC name of [5-[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 [5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol (CID 155788060) is [5-[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 [5-[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 [5-[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(-c3ccc(CO)nc3)c2n1.
What is the InChIKey of [5-[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 MSRQRMNSSGHXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2/c1-24-20-11-29-21(28-20)16(13-2-3-14(12-30)25-8-13)9-26-22(29)27-10-17-15-6-7-31-19(15)5-4-18(17)23/h2-5,8-9,11,30H,6-7,10,12H2,(H,26,27).
What are the key properties of [5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol?
[5-[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 [5-[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 155788060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).