5-amino-8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

C26H31N9O4 — CID 56943766

IUPAC5-amino-8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCOCCOc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C26H31N9O4/c1-31-21-23(29-25(27)35-24(21)28-22(30-35)20-4-3-15-39-20)34(26(31)36)14-11-32-9-12-33(13-10-32)18-5-7-19(8-6-18)38-17-16-37-2/h3-8,15H,9-14,16-17H2,1-2H3,(H2,27,29)
InChIKeyDZAZOXNQTRLVNU-UHFFFAOYSA-N
MW533.59 g/mol
LogP1.47
Rot. Bonds9

About 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 56943766) has the molecular formula C26H31N9O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

Compound Name5-amino-8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID56943766
Molecular FormulaC26H31N9O4
Molecular Weight533.59 g/mol
Exact Mass533.25
IUPAC Name5-amino-8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCOCCOc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C26H31N9O4/c1-31-21-23(29-25(27)35-24(21)28-22(30-35)20-4-3-15-39-20)34(26(31)36)14-11-32-9-12-33(13-10-32)18-5-7-19(8-6-18)38-17-16-37-2/h3-8,15H,9-14,16-17H2,1-2H3,(H2,27,29)
InChIKeyDZAZOXNQTRLVNU-UHFFFAOYSA-N
XLogP1.47
TPSA134.11 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The IUPAC name of 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (CID 56943766) is 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.
What is the SMILES notation for 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The canonical SMILES for 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is COCCOc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1.
What is the InChIKey of 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is DZAZOXNQTRLVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O4/c1-31-21-23(29-25(27)35-24(21)28-22(30-35)20-4-3-15-39-20)34(26(31)36)14-11-32-9-12-33(13-10-32)18-5-7-19(8-6-18)38-17-16-37-2/h3-8,15H,9-14,16-17H2,1-2H3,(H2,27,29).
What are the key properties of 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
5-amino-8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 533.59 g/mol, XLogP of 1.47, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 56943766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).