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

C23H17FN6O2 — CID 155788117

IUPAC5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde
SMILES[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnc(C=O)cc3C)c2n1
InChIInChI=1S/C23H17FN6O2/c1-13-7-14(12-31)26-8-16(13)18-10-28-23(30-11-21(25-2)29-22(18)30)27-9-17-15-5-6-32-20(15)4-3-19(17)24/h3-4,7-8,10-12H,5-6,9H2,1H3,(H,27,28)
InChIKeyKQAFEENAEYUYLQ-UHFFFAOYSA-N
MW428.43 g/mol
LogP4.15
Rot. Bonds5

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

5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde (PubChem CID 155788117) has the molecular formula C23H17FN6O2 and a molecular weight of 428.43 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]-4-methylpyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde
PubChem CID155788117
Molecular FormulaC23H17FN6O2
Molecular Weight428.43 g/mol
Exact Mass428.14
IUPAC Name5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde
SMILES[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnc(C=O)cc3C)c2n1
InChIInChI=1S/C23H17FN6O2/c1-13-7-14(12-31)26-8-16(13)18-10-28-23(30-11-21(25-2)29-22(18)30)27-9-17-15-5-6-32-20(15)4-3-19(17)24/h3-4,7-8,10-12H,5-6,9H2,1H3,(H,27,28)
InChIKeyKQAFEENAEYUYLQ-UHFFFAOYSA-N
XLogP4.15
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90283326
Mbm-55
CID 137636872
Roscovitine derivative 1
CID 73353575
N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
CID 156340524
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902757
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106864
Aminoimidazo[1,2-a]pyridine deriv. 38
CID 5330617
Aminoimidazo[1,2-a]pyridine deriv. 10
CID 5330632
US11091495, Example 228
CID 152324986

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]-4-methylpyridine-2-carbaldehyde?
The IUPAC name of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde (CID 155788117) is 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde.
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]-4-methylpyridine-2-carbaldehyde?
The canonical SMILES for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde is [C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnc(C=O)cc3C)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]-4-methylpyridine-2-carbaldehyde?
The InChIKey is KQAFEENAEYUYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O2/c1-13-7-14(12-31)26-8-16(13)18-10-28-23(30-11-21(25-2)29-22(18)30)27-9-17-15-5-6-32-20(15)4-3-19(17)24/h3-4,7-8,10-12H,5-6,9H2,1H3,(H,27,28).
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]-4-methylpyridine-2-carbaldehyde?
5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde has a molecular weight of 428.43 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 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]-4-methylpyridine-2-carbaldehyde is sourced from PubChem (CID 155788117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).