[4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-pyrrolidin-1-ylmethanone

C25H22N6O2 — CID 121432999

IUPAC[4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(-c2cnc(NCc3cccc4occc34)n3cnnc23)cc1)N1CCCC1
InChIInChI=1S/C25H22N6O2/c32-24(30-11-1-2-12-30)18-8-6-17(7-9-18)21-15-27-25(31-16-28-29-23(21)31)26-14-19-4-3-5-22-20(19)10-13-33-22/h3-10,13,15-16H,1-2,11-12,14H2,(H,26,27)
InChIKeyTZZZJLSKOPRNFT-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.39
Rot. Bonds5

About [4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-pyrrolidin-1-ylmethanone

[4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 121432999) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is [4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID121432999
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name[4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(-c2cnc(NCc3cccc4occc34)n3cnnc23)cc1)N1CCCC1
InChIInChI=1S/C25H22N6O2/c32-24(30-11-1-2-12-30)18-8-6-17(7-9-18)21-15-27-25(31-16-28-29-23(21)31)26-14-19-4-3-5-22-20(19)10-13-33-22/h3-10,13,15-16H,1-2,11-12,14H2,(H,26,27)
InChIKeyTZZZJLSKOPRNFT-UHFFFAOYSA-N
XLogP4.39
TPSA88.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 121432999) is [4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(-c2cnc(NCc3cccc4occc34)n3cnnc23)cc1)N1CCCC1.
What is the InChIKey of [4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is TZZZJLSKOPRNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c32-24(30-11-1-2-12-30)18-8-6-17(7-9-18)21-15-27-25(31-16-28-29-23(21)31)26-14-19-4-3-5-22-20(19)10-13-33-22/h3-10,13,15-16H,1-2,11-12,14H2,(H,26,27).
What are the key properties of [4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 438.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 121432999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).