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

C25H29N9O3 — CID 10278807

IUPAC8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESCOCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-17-27-21-23(33)29-25(26)34-24(21)28-22(30-34)20-3-2-14-37-20/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
InChIKeyXKKWPFKDCSUYBS-UHFFFAOYSA-N
MW503.57 g/mol
LogP2.16
Rot. Bonds9

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

8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine (PubChem CID 10278807) has the molecular formula C25H29N9O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine.

Molecular Properties

Compound Name8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine
PubChem CID10278807
Molecular FormulaC25H29N9O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESCOCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-17-27-21-23(33)29-25(26)34-24(21)28-22(30-34)20-3-2-14-37-20/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
InChIKeyXKKWPFKDCSUYBS-UHFFFAOYSA-N
XLogP2.16
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine?
The IUPAC name of 8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine (CID 10278807) is 8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine.
What is the SMILES notation for 8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine?
The canonical SMILES for 8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine is COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1.
What is the InChIKey of 8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine?
The InChIKey is XKKWPFKDCSUYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-17-27-21-23(33)29-25(26)34-24(21)28-22(30-34)20-3-2-14-37-20/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29).
What are the key properties of 8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine?
8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine has a molecular weight of 503.57 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 10278807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).