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

C22H17FN6O2 — CID 139346166

IUPAC5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carbonitrile
SMILESN#Cc1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3CO)c12
InChIInChI=1S/C22H17FN6O2/c23-17-3-4-20-14(5-7-31-20)15(17)9-26-22-27-10-16(13-2-1-6-25-19(13)11-30)21-18(8-24)28-12-29(21)22/h1-4,6,10,12,30H,5,7,9,11H2,(H,26,27)
InChIKeyZSHHZNJRMAKUIK-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.84
Rot. Bonds5

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

5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carbonitrile (PubChem CID 139346166) has the molecular formula C22H17FN6O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carbonitrile.

Molecular Properties

Compound Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carbonitrile
PubChem CID139346166
Molecular FormulaC22H17FN6O2
Molecular Weight416.42 g/mol
Exact Mass416.14
IUPAC Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carbonitrile
SMILESN#Cc1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3CO)c12
InChIInChI=1S/C22H17FN6O2/c23-17-3-4-20-14(5-7-31-20)15(17)9-26-22-27-10-16(13-2-1-6-25-19(13)11-30)21-18(8-24)28-12-29(21)22/h1-4,6,10,12,30H,5,7,9,11H2,(H,26,27)
InChIKeyZSHHZNJRMAKUIK-UHFFFAOYSA-N
XLogP2.84
TPSA108.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(hydroxymethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carbonitrile?
The IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carbonitrile (CID 139346166) is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carbonitrile.
What is the SMILES notation for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carbonitrile?
The canonical SMILES for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carbonitrile is N#Cc1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3CO)c12.
What is the InChIKey of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carbonitrile?
The InChIKey is ZSHHZNJRMAKUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2/c23-17-3-4-20-14(5-7-31-20)15(17)9-26-22-27-10-16(13-2-1-6-25-19(13)11-30)21-18(8-24)28-12-29(21)22/h1-4,6,10,12,30H,5,7,9,11H2,(H,26,27).
What are the key properties of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carbonitrile?
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[2-(hydroxymethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carbonitrile has a molecular weight of 416.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(hydroxymethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carbonitrile is sourced from PubChem (CID 139346166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).