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

C26H30N6O2 — CID 73057465

IUPAC2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(CCc2cnc3[nH]c(-c4ccnc(N5CCN(C)CC5)c4)cc3n2)cc(OC)c1
InChIInChI=1S/C26H30N6O2/c1-31-8-10-32(11-9-31)25-14-19(6-7-27-25)23-16-24-26(30-23)28-17-20(29-24)5-4-18-12-21(33-2)15-22(13-18)34-3/h6-7,12-17H,4-5,8-11H2,1-3H3,(H,28,30)
InChIKeyRLINPFWLNPTLNL-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.57
Rot. Bonds7

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

2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 73057465) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine
PubChem CID73057465
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(CCc2cnc3[nH]c(-c4ccnc(N5CCN(C)CC5)c4)cc3n2)cc(OC)c1
InChIInChI=1S/C26H30N6O2/c1-31-8-10-32(11-9-31)25-14-19(6-7-27-25)23-16-24-26(30-23)28-17-20(29-24)5-4-18-12-21(33-2)15-22(13-18)34-3/h6-7,12-17H,4-5,8-11H2,1-3H3,(H,28,30)
InChIKeyRLINPFWLNPTLNL-UHFFFAOYSA-N
XLogP3.57
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine (CID 73057465) is 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine is COc1cc(CCc2cnc3[nH]c(-c4ccnc(N5CCN(C)CC5)c4)cc3n2)cc(OC)c1.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is RLINPFWLNPTLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-31-8-10-32(11-9-31)25-14-19(6-7-27-25)23-16-24-26(30-23)28-17-20(29-24)5-4-18-12-21(33-2)15-22(13-18)34-3/h6-7,12-17H,4-5,8-11H2,1-3H3,(H,28,30).
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine?
2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 458.57 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 73057465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).