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

C27H25FN8O2 — CID 139346169

IUPAC8-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile
SMILESCC(=O)N1CCN(c2ccc(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cnc(C#N)c34)cn2)CC1
InChIInChI=1S/C27H25FN8O2/c1-17(37)34-7-9-35(10-8-34)25-5-2-18(13-30-25)20-14-31-27(36-16-33-23(12-29)26(20)36)32-15-21-19-6-11-38-24(19)4-3-22(21)28/h2-5,13-14,16H,6-11,15H2,1H3,(H,31,32)
InChIKeyZUUHBEUUSFAXQX-UHFFFAOYSA-N
MW512.55 g/mol
LogP3.02
Rot. Bonds5

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

8-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile (PubChem CID 139346169) has the molecular formula C27H25FN8O2 and a molecular weight of 512.55 g/mol. Its IUPAC name is 8-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile.

Molecular Properties

Compound Name8-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile
PubChem CID139346169
Molecular FormulaC27H25FN8O2
Molecular Weight512.55 g/mol
Exact Mass512.21
IUPAC Name8-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile
SMILESCC(=O)N1CCN(c2ccc(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cnc(C#N)c34)cn2)CC1
InChIInChI=1S/C27H25FN8O2/c1-17(37)34-7-9-35(10-8-34)25-5-2-18(13-30-25)20-14-31-27(36-16-33-23(12-29)26(20)36)32-15-21-19-6-11-38-24(19)4-3-22(21)28/h2-5,13-14,16H,6-11,15H2,1H3,(H,31,32)
InChIKeyZUUHBEUUSFAXQX-UHFFFAOYSA-N
XLogP3.02
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile?
The IUPAC name of 8-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile (CID 139346169) is 8-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile.
What is the SMILES notation for 8-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile?
The canonical SMILES for 8-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile is CC(=O)N1CCN(c2ccc(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cnc(C#N)c34)cn2)CC1.
What is the InChIKey of 8-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile?
The InChIKey is ZUUHBEUUSFAXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O2/c1-17(37)34-7-9-35(10-8-34)25-5-2-18(13-30-25)20-14-31-27(36-16-33-23(12-29)26(20)36)32-15-21-19-6-11-38-24(19)4-3-22(21)28/h2-5,13-14,16H,6-11,15H2,1H3,(H,31,32).
What are the key properties of 8-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile?
8-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile has a molecular weight of 512.55 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile is sourced from PubChem (CID 139346169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).