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

C29H29F2N7O3 — CID 10153014

IUPAC7-[3-[[4-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOCCOc1c(F)cc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1F
InChIInChI=1S/C29H29F2N7O3/c1-39-12-13-41-27-22(30)15-21(16-23(27)31)37-9-7-36(8-10-37)18-19-4-2-5-20(14-19)24-17-26-34-28(25-6-3-11-40-25)35-38(26)29(32)33-24/h2-6,11,14-17H,7-10,12-13,18H2,1H3,(H2,32,33)
InChIKeyYJKGBAFUWWZXHS-UHFFFAOYSA-N
MW561.59 g/mol
LogP4.26
Rot. Bonds9

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

7-[3-[[4-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 10153014) has the molecular formula C29H29F2N7O3 and a molecular weight of 561.59 g/mol. Its IUPAC name is 7-[3-[[4-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name7-[3-[[4-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID10153014
Molecular FormulaC29H29F2N7O3
Molecular Weight561.59 g/mol
Exact Mass561.23
IUPAC Name7-[3-[[4-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOCCOc1c(F)cc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1F
InChIInChI=1S/C29H29F2N7O3/c1-39-12-13-41-27-22(30)15-21(16-23(27)31)37-9-7-36(8-10-37)18-19-4-2-5-20(14-19)24-17-26-34-28(25-6-3-11-40-25)35-38(26)29(32)33-24/h2-6,11,14-17H,7-10,12-13,18H2,1H3,(H2,32,33)
InChIKeyYJKGBAFUWWZXHS-UHFFFAOYSA-N
XLogP4.26
TPSA107.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 54.26
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-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 7-[3-[[4-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 10153014) is 7-[3-[[4-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 7-[3-[[4-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 7-[3-[[4-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COCCOc1c(F)cc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1F.
What is the InChIKey of 7-[3-[[4-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is YJKGBAFUWWZXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O3/c1-39-12-13-41-27-22(30)15-21(16-23(27)31)37-9-7-36(8-10-37)18-19-4-2-5-20(14-19)24-17-26-34-28(25-6-3-11-40-25)35-38(26)29(32)33-24/h2-6,11,14-17H,7-10,12-13,18H2,1H3,(H2,32,33).
What are the key properties of 7-[3-[[4-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
7-[3-[[4-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 561.59 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[4-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 10153014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).