2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

C26H32F2N8O3S — CID 146468645

IUPAC2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILESCN(CCN1CCN(c2cc(OCCCS(C)=O)c(F)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)cc2n1
InChIInChI=1S/C26H32F2N8O3S/c1-33(26-30-24-16-20(22-5-3-12-38-22)32-36(24)25(29)31-26)6-7-34-8-10-35(11-9-34)21-17-23(19(28)15-18(21)27)39-13-4-14-40(2)37/h3,5,12,15-17H,4,6-11,13-14H2,1-2H3,(H2,29,30,31)
InChIKeyMQLHXQSBSUOODF-UHFFFAOYSA-N
MW574.66 g/mol
LogP2.65
Rot. Bonds11

About 2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (PubChem CID 146468645) has the molecular formula C26H32F2N8O3S and a molecular weight of 574.66 g/mol. Its IUPAC name is 2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
PubChem CID146468645
Molecular FormulaC26H32F2N8O3S
Molecular Weight574.66 g/mol
Exact Mass574.23
IUPAC Name2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILESCN(CCN1CCN(c2cc(OCCCS(C)=O)c(F)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)cc2n1
InChIInChI=1S/C26H32F2N8O3S/c1-33(26-30-24-16-20(22-5-3-12-38-22)32-36(24)25(29)31-26)6-7-34-8-10-35(11-9-34)21-17-23(19(28)15-18(21)27)39-13-4-14-40(2)37/h3,5,12,15-17H,4,6-11,13-14H2,1-2H3,(H2,29,30,31)
InChIKeyMQLHXQSBSUOODF-UHFFFAOYSA-N
XLogP2.65
TPSA118.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The IUPAC name of 2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (CID 146468645) is 2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.
What is the SMILES notation for 2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The canonical SMILES for 2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is CN(CCN1CCN(c2cc(OCCCS(C)=O)c(F)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)cc2n1.
What is the InChIKey of 2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The InChIKey is MQLHXQSBSUOODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N8O3S/c1-33(26-30-24-16-20(22-5-3-12-38-22)32-36(24)25(29)31-26)6-7-34-8-10-35(11-9-34)21-17-23(19(28)15-18(21)27)39-13-4-14-40(2)37/h3,5,12,15-17H,4,6-11,13-14H2,1-2H3,(H2,29,30,31).
What are the key properties of 2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine has a molecular weight of 574.66 g/mol, XLogP of 2.65, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is sourced from PubChem (CID 146468645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).