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

C26H26N6O — CID 121432896

IUPACN-(1-benzofuran-4-ylmethyl)-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC(c1ccc(-c2cnc(NCc3cccc4occc34)n3cnnc23)cc1)N1CCCC1
InChIInChI=1S/C26H26N6O/c1-18(31-12-2-3-13-31)19-7-9-20(10-8-19)23-16-28-26(32-17-29-30-25(23)32)27-15-21-5-4-6-24-22(21)11-14-33-24/h4-11,14,16-18H,2-3,12-13,15H2,1H3,(H,27,28)
InChIKeyZBNBGTVUPQTUCA-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.31
Rot. Bonds6

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

N-(1-benzofuran-4-ylmethyl)-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432896) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is N-(1-benzofuran-4-ylmethyl)-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(1-benzofuran-4-ylmethyl)-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432896
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC NameN-(1-benzofuran-4-ylmethyl)-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC(c1ccc(-c2cnc(NCc3cccc4occc34)n3cnnc23)cc1)N1CCCC1
InChIInChI=1S/C26H26N6O/c1-18(31-12-2-3-13-31)19-7-9-20(10-8-19)23-16-28-26(32-17-29-30-25(23)32)27-15-21-5-4-6-24-22(21)11-14-33-24/h4-11,14,16-18H,2-3,12-13,15H2,1H3,(H,27,28)
InChIKeyZBNBGTVUPQTUCA-UHFFFAOYSA-N
XLogP5.31
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-4-ylmethyl)-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-(1-benzofuran-4-ylmethyl)-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432896) is N-(1-benzofuran-4-ylmethyl)-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-(1-benzofuran-4-ylmethyl)-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-(1-benzofuran-4-ylmethyl)-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CC(c1ccc(-c2cnc(NCc3cccc4occc34)n3cnnc23)cc1)N1CCCC1.
What is the InChIKey of N-(1-benzofuran-4-ylmethyl)-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is ZBNBGTVUPQTUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-18(31-12-2-3-13-31)19-7-9-20(10-8-19)23-16-28-26(32-17-29-30-25(23)32)27-15-21-5-4-6-24-22(21)11-14-33-24/h4-11,14,16-18H,2-3,12-13,15H2,1H3,(H,27,28).
What are the key properties of N-(1-benzofuran-4-ylmethyl)-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-(1-benzofuran-4-ylmethyl)-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 438.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-4-ylmethyl)-8-[4-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).