N-[(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C20H16F2N6O — CID 162655057

IUPACN-[(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1ncccc1-c1cnc(NCc2c(F)cc(F)c3c2CCO3)n2cnnc12
InChIInChI=1S/C20H16F2N6O/c1-11-12(3-2-5-23-11)15-9-25-20(28-10-26-27-19(15)28)24-8-14-13-4-6-29-18(13)17(22)7-16(14)21/h2-3,5,7,9-10H,4,6,8H2,1H3,(H,24,25)
InChIKeyVVEHRCFXXIOULZ-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.32
Rot. Bonds4

About N-[(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-[(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 162655057) has the molecular formula C20H16F2N6O and a molecular weight of 394.39 g/mol. Its IUPAC name is N-[(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID162655057
Molecular FormulaC20H16F2N6O
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC NameN-[(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1ncccc1-c1cnc(NCc2c(F)cc(F)c3c2CCO3)n2cnnc12
InChIInChI=1S/C20H16F2N6O/c1-11-12(3-2-5-23-11)15-9-25-20(28-10-26-27-19(15)28)24-8-14-13-4-6-29-18(13)17(22)7-16(14)21/h2-3,5,7,9-10H,4,6,8H2,1H3,(H,24,25)
InChIKeyVVEHRCFXXIOULZ-UHFFFAOYSA-N
XLogP3.32
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[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-[(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-[(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 162655057) is N-[(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-[(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1ncccc1-c1cnc(NCc2c(F)cc(F)c3c2CCO3)n2cnnc12.
What is the InChIKey of N-[(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is VVEHRCFXXIOULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O/c1-11-12(3-2-5-23-11)15-9-25-20(28-10-26-27-19(15)28)24-8-14-13-4-6-29-18(13)17(22)7-16(14)21/h2-3,5,7,9-10H,4,6,8H2,1H3,(H,24,25).
What are the key properties of N-[(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 394.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 162655057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).