5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile

C27H25FN6O2 — CID 155788049

IUPAC5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESCOC1CN(Cc2ccc(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cc(C#N)nc34)cc2)C1
InChIInChI=1S/C27H25FN6O2/c1-35-20-15-33(16-20)13-17-2-4-18(5-3-17)22-11-30-27(34-14-19(10-29)32-26(22)34)31-12-23-21-8-9-36-25(21)7-6-24(23)28/h2-7,11,14,20H,8-9,12-13,15-16H2,1H3,(H,30,31)
InChIKeyITCWWKZLXUDHPA-UHFFFAOYSA-N
MW484.54 g/mol
LogP3.78
Rot. Bonds7

About 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile

5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile (PubChem CID 155788049) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile
PubChem CID155788049
Molecular FormulaC27H25FN6O2
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESCOC1CN(Cc2ccc(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cc(C#N)nc34)cc2)C1
InChIInChI=1S/C27H25FN6O2/c1-35-20-15-33(16-20)13-17-2-4-18(5-3-17)22-11-30-27(34-14-19(10-29)32-26(22)34)31-12-23-21-8-9-36-25(21)7-6-24(23)28/h2-7,11,14,20H,8-9,12-13,15-16H2,1H3,(H,30,31)
InChIKeyITCWWKZLXUDHPA-UHFFFAOYSA-N
XLogP3.78
TPSA87.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile with MolForge

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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-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile (CID 155788049) is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]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-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile is COC1CN(Cc2ccc(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cc(C#N)nc34)cc2)C1.
What is the InChIKey of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?
The InChIKey is ITCWWKZLXUDHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O2/c1-35-20-15-33(16-20)13-17-2-4-18(5-3-17)22-11-30-27(34-14-19(10-29)32-26(22)34)31-12-23-21-8-9-36-25(21)7-6-24(23)28/h2-7,11,14,20H,8-9,12-13,15-16H2,1H3,(H,30,31).
What are the key properties of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile has a molecular weight of 484.54 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 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-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile is sourced from PubChem (CID 155788049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).