N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C26H27FN6O — CID 121433051

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cc1)N1CCCC1
InChIInChI=1S/C26H27FN6O/c1-17(32-11-2-3-12-32)18-4-6-19(7-5-18)21-14-28-26(33-16-30-31-25(21)33)29-15-22-20-10-13-34-24(20)9-8-23(22)27/h4-9,14,16-17H,2-3,10-13,15H2,1H3,(H,28,29)
InChIKeyAZNMMGCWXFGEFI-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.63
Rot. Bonds6

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121433051) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121433051
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cc1)N1CCCC1
InChIInChI=1S/C26H27FN6O/c1-17(32-11-2-3-12-32)18-4-6-19(7-5-18)21-14-28-26(33-16-30-31-25(21)33)29-15-22-20-10-13-34-24(20)9-8-23(22)27/h4-9,14,16-17H,2-3,10-13,15H2,1H3,(H,28,29)
InChIKeyAZNMMGCWXFGEFI-UHFFFAOYSA-N
XLogP4.63
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121433051) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CC(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cc1)N1CCCC1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is AZNMMGCWXFGEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-17(32-11-2-3-12-32)18-4-6-19(7-5-18)21-14-28-26(33-16-30-31-25(21)33)29-15-22-20-10-13-34-24(20)9-8-23(22)27/h4-9,14,16-17H,2-3,10-13,15H2,1H3,(H,28,29).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 458.54 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121433051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).