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

C26H33N7O2 — CID 73056536

IUPAC2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(CCc2cnc3[nH]c(-c4cnn(CCN5CCN(C)CC5)c4)cc3n2)cc(OC)c1
InChIInChI=1S/C26H33N7O2/c1-31-6-8-32(9-7-31)10-11-33-18-20(16-28-33)24-15-25-26(30-24)27-17-21(29-25)5-4-19-12-22(34-2)14-23(13-19)35-3/h12-18H,4-11H2,1-3H3,(H,27,30)
InChIKeyKFIHPHLUGXTMDQ-UHFFFAOYSA-N
MW475.60 g/mol
LogP2.87
Rot. Bonds9

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

2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 73056536) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine
PubChem CID73056536
Molecular FormulaC26H33N7O2
Molecular Weight475.60 g/mol
Exact Mass475.27
IUPAC Name2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(CCc2cnc3[nH]c(-c4cnn(CCN5CCN(C)CC5)c4)cc3n2)cc(OC)c1
InChIInChI=1S/C26H33N7O2/c1-31-6-8-32(9-7-31)10-11-33-18-20(16-28-33)24-15-25-26(30-24)27-17-21(29-25)5-4-19-12-22(34-2)14-23(13-19)35-3/h12-18H,4-11H2,1-3H3,(H,27,30)
InChIKeyKFIHPHLUGXTMDQ-UHFFFAOYSA-N
XLogP2.87
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine (CID 73056536) is 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine is COc1cc(CCc2cnc3[nH]c(-c4cnn(CCN5CCN(C)CC5)c4)cc3n2)cc(OC)c1.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is KFIHPHLUGXTMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2/c1-31-6-8-32(9-7-31)10-11-33-18-20(16-28-33)24-15-25-26(30-24)27-17-21(29-25)5-4-19-12-22(34-2)14-23(13-19)35-3/h12-18H,4-11H2,1-3H3,(H,27,30).
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine?
2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 475.60 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 73056536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).