N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-[2-(dimethylamino)ethyl]-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C23H25N7O — CID 121432945

IUPACN-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-[2-(dimethylamino)ethyl]-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCN(C)CCc1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C23H25N7O/c1-29(2)10-8-18-7-6-17(12-24-18)20-14-26-23(30-15-27-28-22(20)30)25-13-16-4-3-5-21-19(16)9-11-31-21/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,25,26)
InChIKeyHYUFYHHIABEMLU-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.84
Rot. Bonds7

About N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-[2-(dimethylamino)ethyl]-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-[2-(dimethylamino)ethyl]-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432945) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-[2-(dimethylamino)ethyl]-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-[2-(dimethylamino)ethyl]-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432945
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC NameN-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-[2-(dimethylamino)ethyl]-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCN(C)CCc1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C23H25N7O/c1-29(2)10-8-18-7-6-17(12-24-18)20-14-26-23(30-15-27-28-22(20)30)25-13-16-4-3-5-21-19(16)9-11-31-21/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,25,26)
InChIKeyHYUFYHHIABEMLU-UHFFFAOYSA-N
XLogP2.84
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-[2-(dimethylamino)ethyl]-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-[2-(dimethylamino)ethyl]-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432945) is N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-[2-(dimethylamino)ethyl]-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-[2-(dimethylamino)ethyl]-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-[2-(dimethylamino)ethyl]-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CN(C)CCc1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-[2-(dimethylamino)ethyl]-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is HYUFYHHIABEMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-29(2)10-8-18-7-6-17(12-24-18)20-14-26-23(30-15-27-28-22(20)30)25-13-16-4-3-5-21-19(16)9-11-31-21/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,25,26).
What are the key properties of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-[2-(dimethylamino)ethyl]-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-[2-(dimethylamino)ethyl]-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 415.50 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-[2-(dimethylamino)ethyl]-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).