N-(1-benzofuran-4-ylmethyl)-8-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C25H25N7O — CID 121433017

IUPACN-(1-benzofuran-4-ylmethyl)-8-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCN1CCN(c2ccc(-c3cnc(NCc4cccc5occc45)n4cnnc34)cc2)CC1
InChIInChI=1S/C25H25N7O/c1-30-10-12-31(13-11-30)20-7-5-18(6-8-20)22-16-27-25(32-17-28-29-24(22)32)26-15-19-3-2-4-23-21(19)9-14-33-23/h2-9,14,16-17H,10-13,15H2,1H3,(H,26,27)
InChIKeyLJZKDYKZIDGGOG-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.90
Rot. Bonds5

About N-(1-benzofuran-4-ylmethyl)-8-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-(1-benzofuran-4-ylmethyl)-8-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121433017) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is N-(1-benzofuran-4-ylmethyl)-8-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(1-benzofuran-4-ylmethyl)-8-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121433017
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC NameN-(1-benzofuran-4-ylmethyl)-8-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCN1CCN(c2ccc(-c3cnc(NCc4cccc5occc45)n4cnnc34)cc2)CC1
InChIInChI=1S/C25H25N7O/c1-30-10-12-31(13-11-30)20-7-5-18(6-8-20)22-16-27-25(32-17-28-29-24(22)32)26-15-19-3-2-4-23-21(19)9-14-33-23/h2-9,14,16-17H,10-13,15H2,1H3,(H,26,27)
InChIKeyLJZKDYKZIDGGOG-UHFFFAOYSA-N
XLogP3.90
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-4-ylmethyl)-8-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-(1-benzofuran-4-ylmethyl)-8-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121433017) is N-(1-benzofuran-4-ylmethyl)-8-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-(1-benzofuran-4-ylmethyl)-8-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-(1-benzofuran-4-ylmethyl)-8-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CN1CCN(c2ccc(-c3cnc(NCc4cccc5occc45)n4cnnc34)cc2)CC1.
What is the InChIKey of N-(1-benzofuran-4-ylmethyl)-8-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is LJZKDYKZIDGGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-30-10-12-31(13-11-30)20-7-5-18(6-8-20)22-16-27-25(32-17-28-29-24(22)32)26-15-19-3-2-4-23-21(19)9-14-33-23/h2-9,14,16-17H,10-13,15H2,1H3,(H,26,27).
What are the key properties of N-(1-benzofuran-4-ylmethyl)-8-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-(1-benzofuran-4-ylmethyl)-8-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 439.52 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-4-ylmethyl)-8-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121433017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).