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

C22H21FN8O — CID 155676912

IUPAC5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESCNCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)n(C)n1
InChIInChI=1S/C22H21FN8O/c1-25-9-13-7-19(30(2)29-13)17-11-27-22(31-12-14(8-24)28-21(17)31)26-10-16-15-5-6-32-20(15)4-3-18(16)23/h3-4,7,11-12,25H,5-6,9-10H2,1-2H3,(H,26,27)
InChIKeyJQESEJAYPJNATJ-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.41
Rot. Bonds6

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

5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile (PubChem CID 155676912) has the molecular formula C22H21FN8O and a molecular weight of 432.46 g/mol. Its IUPAC name is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile
PubChem CID155676912
Molecular FormulaC22H21FN8O
Molecular Weight432.46 g/mol
Exact Mass432.18
IUPAC Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESCNCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)n(C)n1
InChIInChI=1S/C22H21FN8O/c1-25-9-13-7-19(30(2)29-13)17-11-27-22(31-12-14(8-24)28-21(17)31)26-10-16-15-5-6-32-20(15)4-3-18(16)23/h3-4,7,11-12,25H,5-6,9-10H2,1-2H3,(H,26,27)
InChIKeyJQESEJAYPJNATJ-UHFFFAOYSA-N
XLogP2.41
TPSA105.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile (CID 155676912) is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]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-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile is CNCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)n(C)n1.
What is the InChIKey of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile?
The InChIKey is JQESEJAYPJNATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O/c1-25-9-13-7-19(30(2)29-13)17-11-27-22(31-12-14(8-24)28-21(17)31)26-10-16-15-5-6-32-20(15)4-3-18(16)23/h3-4,7,11-12,25H,5-6,9-10H2,1-2H3,(H,26,27).
What are the key properties of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile?
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile has a molecular weight of 432.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 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-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile is sourced from PubChem (CID 155676912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).