2-[4-[[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]methyl]piperazin-1-yl]-5-(2-methoxyethoxy)benzonitrile

C30H30N8O3 — CID 10218340

IUPAC2-[4-[[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]methyl]piperazin-1-yl]-5-(2-methoxyethoxy)benzonitrile
SMILESCOCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(C#N)c1
InChIInChI=1S/C30H30N8O3/c1-39-14-15-40-24-7-8-26(23(17-24)19-31)37-11-9-36(10-12-37)20-21-4-2-5-22(16-21)25-18-28-34-29(27-6-3-13-41-27)35-38(28)30(32)33-25/h2-8,13,16-18H,9-12,14-15,20H2,1H3,(H2,32,33)
InChIKeyXKZYORMXFAIYCV-UHFFFAOYSA-N
MW550.62 g/mol
LogP3.85
Rot. Bonds9

About 2-[4-[[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]methyl]piperazin-1-yl]-5-(2-methoxyethoxy)benzonitrile

2-[4-[[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]methyl]piperazin-1-yl]-5-(2-methoxyethoxy)benzonitrile (PubChem CID 10218340) has the molecular formula C30H30N8O3 and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-[4-[[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]methyl]piperazin-1-yl]-5-(2-methoxyethoxy)benzonitrile.

Molecular Properties

Compound Name2-[4-[[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]methyl]piperazin-1-yl]-5-(2-methoxyethoxy)benzonitrile
PubChem CID10218340
Molecular FormulaC30H30N8O3
Molecular Weight550.62 g/mol
Exact Mass550.24
IUPAC Name2-[4-[[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]methyl]piperazin-1-yl]-5-(2-methoxyethoxy)benzonitrile
SMILESCOCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(C#N)c1
InChIInChI=1S/C30H30N8O3/c1-39-14-15-40-24-7-8-26(23(17-24)19-31)37-11-9-36(10-12-37)20-21-4-2-5-22(16-21)25-18-28-34-29(27-6-3-13-41-27)35-38(28)30(32)33-25/h2-8,13,16-18H,9-12,14-15,20H2,1H3,(H2,32,33)
InChIKeyXKZYORMXFAIYCV-UHFFFAOYSA-N
XLogP3.85
TPSA130.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]methyl]piperazin-1-yl]-5-(2-methoxyethoxy)benzonitrile?
The IUPAC name of 2-[4-[[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]methyl]piperazin-1-yl]-5-(2-methoxyethoxy)benzonitrile (CID 10218340) is 2-[4-[[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]methyl]piperazin-1-yl]-5-(2-methoxyethoxy)benzonitrile.
What is the SMILES notation for 2-[4-[[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]methyl]piperazin-1-yl]-5-(2-methoxyethoxy)benzonitrile?
The canonical SMILES for 2-[4-[[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]methyl]piperazin-1-yl]-5-(2-methoxyethoxy)benzonitrile is COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(C#N)c1.
What is the InChIKey of 2-[4-[[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]methyl]piperazin-1-yl]-5-(2-methoxyethoxy)benzonitrile?
The InChIKey is XKZYORMXFAIYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O3/c1-39-14-15-40-24-7-8-26(23(17-24)19-31)37-11-9-36(10-12-37)20-21-4-2-5-22(16-21)25-18-28-34-29(27-6-3-13-41-27)35-38(28)30(32)33-25/h2-8,13,16-18H,9-12,14-15,20H2,1H3,(H2,32,33).
What are the key properties of 2-[4-[[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]methyl]piperazin-1-yl]-5-(2-methoxyethoxy)benzonitrile?
2-[4-[[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]methyl]piperazin-1-yl]-5-(2-methoxyethoxy)benzonitrile has a molecular weight of 550.62 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]methyl]piperazin-1-yl]-5-(2-methoxyethoxy)benzonitrile is sourced from PubChem (CID 10218340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).