2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid

C25H29N7O4 — CID 154675497

IUPAC2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid
SMILESO=C(O)COCCCN1CCN(c2ccc(-c3cnc(NCc4ccco4)n4cnnc34)cc2)CC1
InChIInChI=1S/C25H29N7O4/c33-23(34)17-35-13-2-8-30-9-11-31(12-10-30)20-6-4-19(5-7-20)22-16-27-25(32-18-28-29-24(22)32)26-15-21-3-1-14-36-21/h1,3-7,14,16,18H,2,8-13,15,17H2,(H,26,27)(H,33,34)
InChIKeyXOGVYZAQRJXMBM-UHFFFAOYSA-N
MW491.55 g/mol
LogP2.61
Rot. Bonds11

About 2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid

2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid (PubChem CID 154675497) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid
PubChem CID154675497
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Name2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid
SMILESO=C(O)COCCCN1CCN(c2ccc(-c3cnc(NCc4ccco4)n4cnnc34)cc2)CC1
InChIInChI=1S/C25H29N7O4/c33-23(34)17-35-13-2-8-30-9-11-31(12-10-30)20-6-4-19(5-7-20)22-16-27-25(32-18-28-29-24(22)32)26-15-21-3-1-14-36-21/h1,3-7,14,16,18H,2,8-13,15,17H2,(H,26,27)(H,33,34)
InChIKeyXOGVYZAQRJXMBM-UHFFFAOYSA-N
XLogP2.61
TPSA121.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid?
The IUPAC name of 2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid (CID 154675497) is 2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid.
What is the SMILES notation for 2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid?
The canonical SMILES for 2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid is O=C(O)COCCCN1CCN(c2ccc(-c3cnc(NCc4ccco4)n4cnnc34)cc2)CC1.
What is the InChIKey of 2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid?
The InChIKey is XOGVYZAQRJXMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4/c33-23(34)17-35-13-2-8-30-9-11-31(12-10-30)20-6-4-19(5-7-20)22-16-27-25(32-18-28-29-24(22)32)26-15-21-3-1-14-36-21/h1,3-7,14,16,18H,2,8-13,15,17H2,(H,26,27)(H,33,34).
What are the key properties of 2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid?
2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid has a molecular weight of 491.55 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid is sourced from PubChem (CID 154675497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).