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

C24H24N8O — CID 121432916

IUPACN-(1-benzofuran-4-ylmethyl)-8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCN1CCN(c2ccc(-c3cnc(NCc4cccc5occc45)n4cnnc34)cn2)CC1
InChIInChI=1S/C24H24N8O/c1-30-8-10-31(11-9-30)22-6-5-18(13-25-22)20-15-27-24(32-16-28-29-23(20)32)26-14-17-3-2-4-21-19(17)7-12-33-21/h2-7,12-13,15-16H,8-11,14H2,1H3,(H,26,27)
InChIKeyYQWNSORSVYFCHQ-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.30
Rot. Bonds5

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

N-(1-benzofuran-4-ylmethyl)-8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432916) has the molecular formula C24H24N8O and a molecular weight of 440.51 g/mol. Its IUPAC name is N-(1-benzofuran-4-ylmethyl)-8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(1-benzofuran-4-ylmethyl)-8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432916
Molecular FormulaC24H24N8O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC NameN-(1-benzofuran-4-ylmethyl)-8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCN1CCN(c2ccc(-c3cnc(NCc4cccc5occc45)n4cnnc34)cn2)CC1
InChIInChI=1S/C24H24N8O/c1-30-8-10-31(11-9-30)22-6-5-18(13-25-22)20-15-27-24(32-16-28-29-23(20)32)26-14-17-3-2-4-21-19(17)7-12-33-21/h2-7,12-13,15-16H,8-11,14H2,1H3,(H,26,27)
InChIKeyYQWNSORSVYFCHQ-UHFFFAOYSA-N
XLogP3.30
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-4-ylmethyl)-8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-(1-benzofuran-4-ylmethyl)-8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432916) is N-(1-benzofuran-4-ylmethyl)-8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-(1-benzofuran-4-ylmethyl)-8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-(1-benzofuran-4-ylmethyl)-8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CN1CCN(c2ccc(-c3cnc(NCc4cccc5occc45)n4cnnc34)cn2)CC1.
What is the InChIKey of N-(1-benzofuran-4-ylmethyl)-8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is YQWNSORSVYFCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O/c1-30-8-10-31(11-9-30)22-6-5-18(13-25-22)20-15-27-24(32-16-28-29-23(20)32)26-14-17-3-2-4-21-19(17)7-12-33-21/h2-7,12-13,15-16H,8-11,14H2,1H3,(H,26,27).
What are the key properties of N-(1-benzofuran-4-ylmethyl)-8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-(1-benzofuran-4-ylmethyl)-8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 440.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-4-ylmethyl)-8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).