N-[5-[8-[4-(4-acetylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide

C37H39N7O3 — CID 11563578

IUPACN-[5-[8-[4-(4-acetylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nc(-c4ccc(C)c(NC(=O)c5ccc(C(C)(C)C)cc5)c4)cn4ccnc34)cc2)CC1
InChIInChI=1S/C37H39N7O3/c1-24-6-7-28(22-31(24)41-35(46)26-8-12-29(13-9-26)37(3,4)5)32-23-44-17-16-38-34(44)33(40-32)39-30-14-10-27(11-15-30)36(47)43-20-18-42(19-21-43)25(2)45/h6-17,22-23H,18-21H2,1-5H3,(H,39,40)(H,41,46)
InChIKeyYSHOFUAIAROEOD-UHFFFAOYSA-N
MW629.77 g/mol
LogP6.30
Rot. Bonds6

About N-[5-[8-[4-(4-acetylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide

N-[5-[8-[4-(4-acetylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide (PubChem CID 11563578) has the molecular formula C37H39N7O3 and a molecular weight of 629.77 g/mol. Its IUPAC name is N-[5-[8-[4-(4-acetylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[5-[8-[4-(4-acetylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide
PubChem CID11563578
Molecular FormulaC37H39N7O3
Molecular Weight629.77 g/mol
Exact Mass629.31
IUPAC NameN-[5-[8-[4-(4-acetylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nc(-c4ccc(C)c(NC(=O)c5ccc(C(C)(C)C)cc5)c4)cn4ccnc34)cc2)CC1
InChIInChI=1S/C37H39N7O3/c1-24-6-7-28(22-31(24)41-35(46)26-8-12-29(13-9-26)37(3,4)5)32-23-44-17-16-38-34(44)33(40-32)39-30-14-10-27(11-15-30)36(47)43-20-18-42(19-21-43)25(2)45/h6-17,22-23H,18-21H2,1-5H3,(H,39,40)(H,41,46)
InChIKeyYSHOFUAIAROEOD-UHFFFAOYSA-N
XLogP6.30
TPSA111.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[8-[4-(4-acetylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[5-[8-[4-(4-acetylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide (CID 11563578) is N-[5-[8-[4-(4-acetylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[5-[8-[4-(4-acetylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[5-[8-[4-(4-acetylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide is CC(=O)N1CCN(C(=O)c2ccc(Nc3nc(-c4ccc(C)c(NC(=O)c5ccc(C(C)(C)C)cc5)c4)cn4ccnc34)cc2)CC1.
What is the InChIKey of N-[5-[8-[4-(4-acetylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The InChIKey is YSHOFUAIAROEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O3/c1-24-6-7-28(22-31(24)41-35(46)26-8-12-29(13-9-26)37(3,4)5)32-23-44-17-16-38-34(44)33(40-32)39-30-14-10-27(11-15-30)36(47)43-20-18-42(19-21-43)25(2)45/h6-17,22-23H,18-21H2,1-5H3,(H,39,40)(H,41,46).
What are the key properties of N-[5-[8-[4-(4-acetylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide?
N-[5-[8-[4-(4-acetylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide has a molecular weight of 629.77 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-[4-(4-acetylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 11563578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).