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

C37H41N7O2 — CID 11614221

IUPACN-[5-[8-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide
SMILESCC(=O)N1CCN(Cc2ccc(Nc3nc(-c4ccc(C)c(NC(=O)c5ccc(C(C)(C)C)cc5)c4)cn4ccnc34)cc2)CC1
InChIInChI=1S/C37H41N7O2/c1-25-6-9-29(22-32(25)41-36(46)28-10-12-30(13-11-28)37(3,4)5)33-24-44-17-16-38-35(44)34(40-33)39-31-14-7-27(8-15-31)23-42-18-20-43(21-19-42)26(2)45/h6-17,22,24H,18-21,23H2,1-5H3,(H,39,40)(H,41,46)
InChIKeyZAMGONZQDPIMDM-UHFFFAOYSA-N
MW615.78 g/mol
LogP6.66
Rot. Bonds7

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

N-[5-[8-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide (PubChem CID 11614221) has the molecular formula C37H41N7O2 and a molecular weight of 615.78 g/mol. Its IUPAC name is N-[5-[8-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[5-[8-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide
PubChem CID11614221
Molecular FormulaC37H41N7O2
Molecular Weight615.78 g/mol
Exact Mass615.33
IUPAC NameN-[5-[8-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide
SMILESCC(=O)N1CCN(Cc2ccc(Nc3nc(-c4ccc(C)c(NC(=O)c5ccc(C(C)(C)C)cc5)c4)cn4ccnc34)cc2)CC1
InChIInChI=1S/C37H41N7O2/c1-25-6-9-29(22-32(25)41-36(46)28-10-12-30(13-11-28)37(3,4)5)33-24-44-17-16-38-35(44)34(40-33)39-31-14-7-27(8-15-31)23-42-18-20-43(21-19-42)26(2)45/h6-17,22,24H,18-21,23H2,1-5H3,(H,39,40)(H,41,46)
InChIKeyZAMGONZQDPIMDM-UHFFFAOYSA-N
XLogP6.66
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 56.66
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-acetylpiperazin-1-yl)methyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[5-[8-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide (CID 11614221) is N-[5-[8-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[5-[8-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[5-[8-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide is CC(=O)N1CCN(Cc2ccc(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-acetylpiperazin-1-yl)methyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The InChIKey is ZAMGONZQDPIMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N7O2/c1-25-6-9-29(22-32(25)41-36(46)28-10-12-30(13-11-28)37(3,4)5)33-24-44-17-16-38-35(44)34(40-33)39-31-14-7-27(8-15-31)23-42-18-20-43(21-19-42)26(2)45/h6-17,22,24H,18-21,23H2,1-5H3,(H,39,40)(H,41,46).
What are the key properties of N-[5-[8-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide?
N-[5-[8-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide has a molecular weight of 615.78 g/mol, XLogP of 6.66, 7 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-acetylpiperazin-1-yl)methyl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 11614221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).