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

C28H28FN7O3 — CID 23570298

IUPAC7-[3-[4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOCCOc1ccc(N2CCN(c3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1F
InChIInChI=1S/C28H28FN7O3/c1-37-14-15-39-24-8-7-21(17-22(24)29)35-11-9-34(10-12-35)20-5-2-4-19(16-20)23-18-26-32-27(25-6-3-13-38-25)33-36(26)28(30)31-23/h2-8,13,16-18H,9-12,14-15H2,1H3,(H2,30,31)
InChIKeyOWZOHNKNCPVQIB-UHFFFAOYSA-N
MW529.58 g/mol
LogP4.12
Rot. Bonds8

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

7-[3-[4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 23570298) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 7-[3-[4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name7-[3-[4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID23570298
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC Name7-[3-[4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOCCOc1ccc(N2CCN(c3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1F
InChIInChI=1S/C28H28FN7O3/c1-37-14-15-39-24-8-7-21(17-22(24)29)35-11-9-34(10-12-35)20-5-2-4-19(16-20)23-18-26-32-27(25-6-3-13-38-25)33-36(26)28(30)31-23/h2-8,13,16-18H,9-12,14-15H2,1H3,(H2,30,31)
InChIKeyOWZOHNKNCPVQIB-UHFFFAOYSA-N
XLogP4.12
TPSA107.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 7-[3-[4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 7-[3-[4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 23570298) is 7-[3-[4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 7-[3-[4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 7-[3-[4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COCCOc1ccc(N2CCN(c3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1F.
What is the InChIKey of 7-[3-[4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is OWZOHNKNCPVQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-37-14-15-39-24-8-7-21(17-22(24)29)35-11-9-34(10-12-35)20-5-2-4-19(16-20)23-18-26-32-27(25-6-3-13-38-25)33-36(26)28(30)31-23/h2-8,13,16-18H,9-12,14-15H2,1H3,(H2,30,31).
What are the key properties of 7-[3-[4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
7-[3-[4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 529.58 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 23570298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).