2-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C29H34N6O3 — CID 73057155

IUPAC2-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCNC(=O)c1c(-c2ccc(N3CCN(C)CC3)cc2)[nH]c2ncc(CCc3cc(OC)cc(OC)c3)nc12
InChIInChI=1S/C29H34N6O3/c1-30-29(36)25-26(20-6-9-22(10-7-20)35-13-11-34(2)12-14-35)33-28-27(25)32-21(18-31-28)8-5-19-15-23(37-3)17-24(16-19)38-4/h6-7,9-10,15-18H,5,8,11-14H2,1-4H3,(H,30,36)(H,31,33)
InChIKeyORHAPDUNVHYOPI-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.54
Rot. Bonds8

About 2-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 73057155) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID73057155
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name2-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCNC(=O)c1c(-c2ccc(N3CCN(C)CC3)cc2)[nH]c2ncc(CCc3cc(OC)cc(OC)c3)nc12
InChIInChI=1S/C29H34N6O3/c1-30-29(36)25-26(20-6-9-22(10-7-20)35-13-11-34(2)12-14-35)33-28-27(25)32-21(18-31-28)8-5-19-15-23(37-3)17-24(16-19)38-4/h6-7,9-10,15-18H,5,8,11-14H2,1-4H3,(H,30,36)(H,31,33)
InChIKeyORHAPDUNVHYOPI-UHFFFAOYSA-N
XLogP3.54
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3,5-dimethoxyphenyl)ethyl]-N-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 73057155) is 2-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CNC(=O)c1c(-c2ccc(N3CCN(C)CC3)cc2)[nH]c2ncc(CCc3cc(OC)cc(OC)c3)nc12.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is ORHAPDUNVHYOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-30-29(36)25-26(20-6-9-22(10-7-20)35-13-11-34(2)12-14-35)33-28-27(25)32-21(18-31-28)8-5-19-15-23(37-3)17-24(16-19)38-4/h6-7,9-10,15-18H,5,8,11-14H2,1-4H3,(H,30,36)(H,31,33).
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 73057155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).