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

C27H27FN8O — CID 155676932

IUPAC5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESCc1nc(N2CCN(C)CC2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12
InChIInChI=1S/C27H27FN8O/c1-17-19(3-6-25(32-17)35-10-8-34(2)9-11-35)22-15-31-27(36-16-18(13-29)33-26(22)36)30-14-21-20-7-12-37-24(20)5-4-23(21)28/h3-6,15-16H,7-12,14H2,1-2H3,(H,30,31)
InChIKeyJXCUQVXZOACSJW-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.41
Rot. Bonds5

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

5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile (PubChem CID 155676932) has the molecular formula C27H27FN8O and a molecular weight of 498.57 g/mol. Its IUPAC name is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile
PubChem CID155676932
Molecular FormulaC27H27FN8O
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESCc1nc(N2CCN(C)CC2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12
InChIInChI=1S/C27H27FN8O/c1-17-19(3-6-25(32-17)35-10-8-34(2)9-11-35)22-15-31-27(36-16-18(13-29)33-26(22)36)30-14-21-20-7-12-37-24(20)5-4-23(21)28/h3-6,15-16H,7-12,14H2,1-2H3,(H,30,31)
InChIKeyJXCUQVXZOACSJW-UHFFFAOYSA-N
XLogP3.41
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]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-[2-methyl-6-(4-methylpiperazin-1-yl)-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-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile (CID 155676932) is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-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-[2-methyl-6-(4-methylpiperazin-1-yl)-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-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile is Cc1nc(N2CCN(C)CC2)ccc1-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-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?
The InChIKey is JXCUQVXZOACSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O/c1-17-19(3-6-25(32-17)35-10-8-34(2)9-11-35)22-15-31-27(36-16-18(13-29)33-26(22)36)30-14-21-20-7-12-37-24(20)5-4-23(21)28/h3-6,15-16H,7-12,14H2,1-2H3,(H,30,31).
What are the key properties of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile has a molecular weight of 498.57 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidine-2-carbonitrile is sourced from PubChem (CID 155676932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).