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

C27H29Cl2N5O2 — CID 73057153

IUPAC2-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(OC)c(Cl)c(CCc2cnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc3n2)c1Cl
InChIInChI=1S/C27H29Cl2N5O2/c1-33-10-12-34(13-11-33)19-7-4-17(5-8-19)21-14-22-27(32-21)30-16-18(31-22)6-9-20-25(28)23(35-2)15-24(36-3)26(20)29/h4-5,7-8,14-16H,6,9-13H2,1-3H3,(H,30,32)
InChIKeyBUVHIIBBPCBDBT-UHFFFAOYSA-N
MW526.47 g/mol
LogP5.49
Rot. Bonds7

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

2-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 73057153) has the molecular formula C27H29Cl2N5O2 and a molecular weight of 526.47 g/mol. Its IUPAC name is 2-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
PubChem CID73057153
Molecular FormulaC27H29Cl2N5O2
Molecular Weight526.47 g/mol
Exact Mass525.17
IUPAC Name2-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(OC)c(Cl)c(CCc2cnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc3n2)c1Cl
InChIInChI=1S/C27H29Cl2N5O2/c1-33-10-12-34(13-11-33)19-7-4-17(5-8-19)21-14-22-27(32-21)30-16-18(31-22)6-9-20-25(28)23(35-2)15-24(36-3)26(20)29/h4-5,7-8,14-16H,6,9-13H2,1-3H3,(H,30,32)
InChIKeyBUVHIIBBPCBDBT-UHFFFAOYSA-N
XLogP5.49
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 2-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine (CID 73057153) is 2-[2-(2,6-dichloro-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-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 2-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine is COc1cc(OC)c(Cl)c(CCc2cnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc3n2)c1Cl.
What is the InChIKey of 2-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is BUVHIIBBPCBDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O2/c1-33-10-12-34(13-11-33)19-7-4-17(5-8-19)21-14-22-27(32-21)30-16-18(31-22)6-9-20-25(28)23(35-2)15-24(36-3)26(20)29/h4-5,7-8,14-16H,6,9-13H2,1-3H3,(H,30,32).
What are the key properties of 2-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
2-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 526.47 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 73057153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).