5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-formyl-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carbonitrile

C23H17FN6O2 — CID 155676954

IUPAC5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-formyl-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESCc1cc(C=O)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12
InChIInChI=1S/C23H17FN6O2/c1-13-6-14(12-31)26-8-17(13)19-10-28-23(30-11-15(7-25)29-22(19)30)27-9-18-16-4-5-32-21(16)3-2-20(18)24/h2-3,6,8,10-12H,4-5,9H2,1H3,(H,27,28)
InChIKeyKGXIJWLJXUOTNH-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.47
Rot. Bonds5

About 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-formyl-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carbonitrile

5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-formyl-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carbonitrile (PubChem CID 155676954) has the molecular formula C23H17FN6O2 and a molecular weight of 428.43 g/mol. Its IUPAC name is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-formyl-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-formyl-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carbonitrile
PubChem CID155676954
Molecular FormulaC23H17FN6O2
Molecular Weight428.43 g/mol
Exact Mass428.14
IUPAC Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-formyl-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESCc1cc(C=O)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12
InChIInChI=1S/C23H17FN6O2/c1-13-6-14(12-31)26-8-17(13)19-10-28-23(30-11-15(7-25)29-22(19)30)27-9-18-16-4-5-32-21(16)3-2-20(18)24/h2-3,6,8,10-12H,4-5,9H2,1H3,(H,27,28)
InChIKeyKGXIJWLJXUOTNH-UHFFFAOYSA-N
XLogP3.47
TPSA105.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-(6-formyl-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-formyl-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carbonitrile (CID 155676954) is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-formyl-4-methyl-3-pyridinyl)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-(6-formyl-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-formyl-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carbonitrile is Cc1cc(C=O)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12.
What is the InChIKey of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-formyl-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carbonitrile?
The InChIKey is KGXIJWLJXUOTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O2/c1-13-6-14(12-31)26-8-17(13)19-10-28-23(30-11-15(7-25)29-22(19)30)27-9-18-16-4-5-32-21(16)3-2-20(18)24/h2-3,6,8,10-12H,4-5,9H2,1H3,(H,27,28).
What are the key properties of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-formyl-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carbonitrile?
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-formyl-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carbonitrile has a molecular weight of 428.43 g/mol, XLogP of 3.47, 5 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-(6-formyl-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carbonitrile is sourced from PubChem (CID 155676954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).