8-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile

C₂₈H₂₅FN₆O — CID 155788014

About 8-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile

8-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile (PubChem CID 155788014) has the molecular formula C₂₈H₂₅FN₆O and a molecular weight of 480.55 g/mol. Its IUPAC name is 8-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile
• PubChem CID: 155788014
• Molecular Formula: C₂₈H₂₅FN₆O
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.21
• IUPAC Name: 8-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile
• SMILES: N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(CN4CC5CC5C4)cc3)c2n1
• InChI: InChI=1S/C28H25FN6O/c29-25-5-6-26-22(7-8-36-26)24(25)12-32-28-31-11-23(27-33-21(10-30)16-35(27)28)18-3-1-17(2-4-18)13-34-14-19-9-20(19)15-34/h1-6,11,16,19-20H,7-9,12-15H2,(H,31,32)
• InChIKey: QITBYXGVRFCEIQ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 78.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile?

The IUPAC name of 8-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile (CID 155788014) is 8-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile.

What is the SMILES notation for 8-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile?

The canonical SMILES for 8-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile is N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(CN4CC5CC5C4)cc3)c2n1.

What is the InChIKey of 8-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile?

The InChIKey is QITBYXGVRFCEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O/c29-25-5-6-26-22(7-8-36-26)24(25)12-32-28-31-11-23(27-33-21(10-30)16-35(27)28)18-3-1-17(2-4-18)13-34-14-19-9-20(19)15-34/h1-6,11,16,19-20H,7-9,12-15H2,(H,31,32).

What are the key properties of 8-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile?

8-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile has a molecular weight of 480.55 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile is sourced from PubChem (CID 155788014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155788014 — identifiers, structure, computed properties (public domain)

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