4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

C33H34N6O — CID 155552517

IUPAC4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCCc1ccc(C(=O)Nc2cccc(CN3CCN(C)CC3)c2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIInChI=1S/C33H34N6O/c1-3-25-10-11-28(33(40)36-29-9-4-6-24(18-29)23-38-16-14-37(2)15-17-38)20-30(25)26-7-5-8-27(19-26)31-21-35-32-22-34-12-13-39(31)32/h4-13,18-22H,3,14-17,23H2,1-2H3,(H,36,40)
InChIKeyRUDJLSWOUHMLOU-UHFFFAOYSA-N
MW530.68 g/mol
LogP5.63
Rot. Bonds7

About 4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 155552517) has the molecular formula C33H34N6O and a molecular weight of 530.68 g/mol. Its IUPAC name is 4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
PubChem CID155552517
Molecular FormulaC33H34N6O
Molecular Weight530.68 g/mol
Exact Mass530.28
IUPAC Name4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCCc1ccc(C(=O)Nc2cccc(CN3CCN(C)CC3)c2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIInChI=1S/C33H34N6O/c1-3-25-10-11-28(33(40)36-29-9-4-6-24(18-29)23-38-16-14-37(2)15-17-38)20-30(25)26-7-5-8-27(19-26)31-21-35-32-22-34-12-13-39(31)32/h4-13,18-22H,3,14-17,23H2,1-2H3,(H,36,40)
InChIKeyRUDJLSWOUHMLOU-UHFFFAOYSA-N
XLogP5.63
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 155552517) is 4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is CCc1ccc(C(=O)Nc2cccc(CN3CCN(C)CC3)c2)cc1-c1cccc(-c2cnc3cnccn23)c1.
What is the InChIKey of 4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The InChIKey is RUDJLSWOUHMLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O/c1-3-25-10-11-28(33(40)36-29-9-4-6-24(18-29)23-38-16-14-37(2)15-17-38)20-30(25)26-7-5-8-27(19-26)31-21-35-32-22-34-12-13-39(31)32/h4-13,18-22H,3,14-17,23H2,1-2H3,(H,36,40).
What are the key properties of 4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 530.68 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 155552517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).