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

C27H27FN8O — CID 139346231

IUPAC8-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile
SMILESCCN1CCN(c2ccc(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cnc(C#N)c34)cn2)CC1
InChIInChI=1S/C27H27FN8O/c1-2-34-8-10-35(11-9-34)25-6-3-18(14-30-25)20-15-31-27(36-17-33-23(13-29)26(20)36)32-16-21-19-7-12-37-24(19)5-4-22(21)28/h3-6,14-15,17H,2,7-12,16H2,1H3,(H,31,32)
InChIKeyVAISVTUAPAKOSV-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.49
Rot. Bonds6

About 8-[6-(4-ethylpiperazin-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-ethylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile (PubChem CID 139346231) has the molecular formula C27H27FN8O and a molecular weight of 498.57 g/mol. Its IUPAC name is 8-[6-(4-ethylpiperazin-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-ethylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile
PubChem CID139346231
Molecular FormulaC27H27FN8O
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name8-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile
SMILESCCN1CCN(c2ccc(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cnc(C#N)c34)cn2)CC1
InChIInChI=1S/C27H27FN8O/c1-2-34-8-10-35(11-9-34)25-6-3-18(14-30-25)20-15-31-27(36-17-33-23(13-29)26(20)36)32-16-21-19-7-12-37-24(19)5-4-22(21)28/h3-6,14-15,17H,2,7-12,16H2,1H3,(H,31,32)
InChIKeyVAISVTUAPAKOSV-UHFFFAOYSA-N
XLogP3.49
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[6-(4-ethylpiperazin-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-ethylpiperazin-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-ethylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile (CID 139346231) is 8-[6-(4-ethylpiperazin-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-ethylpiperazin-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-ethylpiperazin-1-yl)-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carbonitrile is CCN1CCN(c2ccc(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cnc(C#N)c34)cn2)CC1.
What is the InChIKey of 8-[6-(4-ethylpiperazin-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 VAISVTUAPAKOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O/c1-2-34-8-10-35(11-9-34)25-6-3-18(14-30-25)20-15-31-27(36-17-33-23(13-29)26(20)36)32-16-21-19-7-12-37-24(19)5-4-22(21)28/h3-6,14-15,17H,2,7-12,16H2,1H3,(H,31,32).
What are the key properties of 8-[6-(4-ethylpiperazin-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-ethylpiperazin-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 498.57 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(4-ethylpiperazin-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 139346231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).