2-[2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine

C27H30FN5O2 — CID 73054234

IUPAC2-[2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(CCc2cnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc3n2)c(F)c(OC)c1
InChIInChI=1S/C27H30FN5O2/c1-32-10-12-33(13-11-32)21-8-5-18(6-9-21)23-16-24-27(31-23)29-17-20(30-24)7-4-19-14-22(34-2)15-25(35-3)26(19)28/h5-6,8-9,14-17H,4,7,10-13H2,1-3H3,(H,29,31)
InChIKeyQETPEBJKSLBNSF-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.32
Rot. Bonds7

About 2-[2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine

2-[2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 73054234) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-[2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
PubChem CID73054234
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name2-[2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(CCc2cnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc3n2)c(F)c(OC)c1
InChIInChI=1S/C27H30FN5O2/c1-32-10-12-33(13-11-32)21-8-5-18(6-9-21)23-16-24-27(31-23)29-17-20(30-24)7-4-19-14-22(34-2)15-25(35-3)26(19)28/h5-6,8-9,14-17H,4,7,10-13H2,1-3H3,(H,29,31)
InChIKeyQETPEBJKSLBNSF-UHFFFAOYSA-N
XLogP4.32
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 2-[2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine (CID 73054234) is 2-[2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 2-[2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 2-[2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine is COc1cc(CCc2cnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc3n2)c(F)c(OC)c1.
What is the InChIKey of 2-[2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is QETPEBJKSLBNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-32-10-12-33(13-11-32)21-8-5-18(6-9-21)23-16-24-27(31-23)29-17-20(30-24)7-4-19-14-22(34-2)15-25(35-3)26(19)28/h5-6,8-9,14-17H,4,7,10-13H2,1-3H3,(H,29,31).
What are the key properties of 2-[2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
2-[2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 475.57 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 73054234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).