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

C23H20FN7O2 — CID 155787991

IUPAC5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-(oxolan-3-yl)pyrazol-4-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESN#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnn(C4CCOC4)c3)c2n1
InChIInChI=1S/C23H20FN7O2/c24-20-1-2-21-17(4-6-33-21)19(20)10-27-23-26-9-18(22-29-15(7-25)12-30(22)23)14-8-28-31(11-14)16-3-5-32-13-16/h1-2,8-9,11-12,16H,3-6,10,13H2,(H,26,27)
InChIKeyLKKATWBZSSVMRX-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.11
Rot. Bonds5

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

5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-(oxolan-3-yl)pyrazol-4-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile (PubChem CID 155787991) has the molecular formula C23H20FN7O2 and a molecular weight of 445.46 g/mol. Its IUPAC name is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-(oxolan-3-yl)pyrazol-4-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-(oxolan-3-yl)pyrazol-4-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile
PubChem CID155787991
Molecular FormulaC23H20FN7O2
Molecular Weight445.46 g/mol
Exact Mass445.17
IUPAC Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-(oxolan-3-yl)pyrazol-4-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESN#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnn(C4CCOC4)c3)c2n1
InChIInChI=1S/C23H20FN7O2/c24-20-1-2-21-17(4-6-33-21)19(20)10-27-23-26-9-18(22-29-15(7-25)12-30(22)23)14-8-28-31(11-14)16-3-5-32-13-16/h1-2,8-9,11-12,16H,3-6,10,13H2,(H,26,27)
InChIKeyLKKATWBZSSVMRX-UHFFFAOYSA-N
XLogP3.11
TPSA102.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
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-(oxolan-3-yl)pyrazol-4-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-(oxolan-3-yl)pyrazol-4-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile (CID 155787991) is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-(oxolan-3-yl)pyrazol-4-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-(oxolan-3-yl)pyrazol-4-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-(oxolan-3-yl)pyrazol-4-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile is N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnn(C4CCOC4)c3)c2n1.
What is the InChIKey of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-(oxolan-3-yl)pyrazol-4-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile?
The InChIKey is LKKATWBZSSVMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O2/c24-20-1-2-21-17(4-6-33-21)19(20)10-27-23-26-9-18(22-29-15(7-25)12-30(22)23)14-8-28-31(11-14)16-3-5-32-13-16/h1-2,8-9,11-12,16H,3-6,10,13H2,(H,26,27).
What are the key properties of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-(oxolan-3-yl)pyrazol-4-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile?
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-(oxolan-3-yl)pyrazol-4-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile has a molecular weight of 445.46 g/mol, XLogP of 3.11, 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-[1-(oxolan-3-yl)pyrazol-4-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile is sourced from PubChem (CID 155787991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).