3-[2-[3-[1-[5-(3,5-difluorophenyl)triazolo[4,5-b]pyrazin-3-yl]ethyl]phenyl]pyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine

C27H26F2N8O — CID 58289742

IUPAC3-[2-[3-[1-[5-(3,5-difluorophenyl)triazolo[4,5-b]pyrazin-3-yl]ethyl]phenyl]pyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCC(c1cccc(-c2ncc(OCCCN(C)C)cn2)c1)n1nnc2ncc(-c3cc(F)cc(F)c3)nc21
InChIInChI=1S/C27H26F2N8O/c1-17(37-27-26(34-35-37)32-16-24(33-27)20-11-21(28)13-22(29)12-20)18-6-4-7-19(10-18)25-30-14-23(15-31-25)38-9-5-8-36(2)3/h4,6-7,10-17H,5,8-9H2,1-3H3
InChIKeyNPKXAPJDFHSICK-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.56
Rot. Bonds9

About 3-[2-[3-[1-[5-(3,5-difluorophenyl)triazolo[4,5-b]pyrazin-3-yl]ethyl]phenyl]pyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine

3-[2-[3-[1-[5-(3,5-difluorophenyl)triazolo[4,5-b]pyrazin-3-yl]ethyl]phenyl]pyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine (PubChem CID 58289742) has the molecular formula C27H26F2N8O and a molecular weight of 516.56 g/mol. Its IUPAC name is 3-[2-[3-[1-[5-(3,5-difluorophenyl)triazolo[4,5-b]pyrazin-3-yl]ethyl]phenyl]pyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-[3-[1-[5-(3,5-difluorophenyl)triazolo[4,5-b]pyrazin-3-yl]ethyl]phenyl]pyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine
PubChem CID58289742
Molecular FormulaC27H26F2N8O
Molecular Weight516.56 g/mol
Exact Mass516.22
IUPAC Name3-[2-[3-[1-[5-(3,5-difluorophenyl)triazolo[4,5-b]pyrazin-3-yl]ethyl]phenyl]pyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCC(c1cccc(-c2ncc(OCCCN(C)C)cn2)c1)n1nnc2ncc(-c3cc(F)cc(F)c3)nc21
InChIInChI=1S/C27H26F2N8O/c1-17(37-27-26(34-35-37)32-16-24(33-27)20-11-21(28)13-22(29)12-20)18-6-4-7-19(10-18)25-30-14-23(15-31-25)38-9-5-8-36(2)3/h4,6-7,10-17H,5,8-9H2,1-3H3
InChIKeyNPKXAPJDFHSICK-UHFFFAOYSA-N
XLogP4.56
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[1-[5-(3,5-difluorophenyl)triazolo[4,5-b]pyrazin-3-yl]ethyl]phenyl]pyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[1-[5-(3,5-difluorophenyl)triazolo[4,5-b]pyrazin-3-yl]ethyl]phenyl]pyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[2-[3-[1-[5-(3,5-difluorophenyl)triazolo[4,5-b]pyrazin-3-yl]ethyl]phenyl]pyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine (CID 58289742) is 3-[2-[3-[1-[5-(3,5-difluorophenyl)triazolo[4,5-b]pyrazin-3-yl]ethyl]phenyl]pyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[2-[3-[1-[5-(3,5-difluorophenyl)triazolo[4,5-b]pyrazin-3-yl]ethyl]phenyl]pyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[2-[3-[1-[5-(3,5-difluorophenyl)triazolo[4,5-b]pyrazin-3-yl]ethyl]phenyl]pyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine is CC(c1cccc(-c2ncc(OCCCN(C)C)cn2)c1)n1nnc2ncc(-c3cc(F)cc(F)c3)nc21.
What is the InChIKey of 3-[2-[3-[1-[5-(3,5-difluorophenyl)triazolo[4,5-b]pyrazin-3-yl]ethyl]phenyl]pyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine?
The InChIKey is NPKXAPJDFHSICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O/c1-17(37-27-26(34-35-37)32-16-24(33-27)20-11-21(28)13-22(29)12-20)18-6-4-7-19(10-18)25-30-14-23(15-31-25)38-9-5-8-36(2)3/h4,6-7,10-17H,5,8-9H2,1-3H3.
What are the key properties of 3-[2-[3-[1-[5-(3,5-difluorophenyl)triazolo[4,5-b]pyrazin-3-yl]ethyl]phenyl]pyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine?
3-[2-[3-[1-[5-(3,5-difluorophenyl)triazolo[4,5-b]pyrazin-3-yl]ethyl]phenyl]pyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine has a molecular weight of 516.56 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[1-[5-(3,5-difluorophenyl)triazolo[4,5-b]pyrazin-3-yl]ethyl]phenyl]pyrimidin-5-yl]oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 58289742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).