4-tert-butyl-N-[2-methyl-5-[8-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide

C37H41N7O2 — CID 11606922

IUPAC4-tert-butyl-N-[2-methyl-5-[8-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
SMILESCc1ccc(-c2cn3ccnc3c(Nc3ccc(CC(=O)N4CCN(C)CC4)cc3)n2)cc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H41N7O2/c1-25-6-9-28(23-31(25)41-36(46)27-10-12-29(13-11-27)37(2,3)4)32-24-44-17-16-38-35(44)34(40-32)39-30-14-7-26(8-15-30)22-33(45)43-20-18-42(5)19-21-43/h6-17,23-24H,18-22H2,1-5H3,(H,39,40)(H,41,46)
InChIKeyGHUFFMBSASVHPM-UHFFFAOYSA-N
MW615.78 g/mol
LogP6.31
Rot. Bonds7

About 4-tert-butyl-N-[2-methyl-5-[8-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-5-[8-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (PubChem CID 11606922) has the molecular formula C37H41N7O2 and a molecular weight of 615.78 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-5-[8-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-5-[8-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
PubChem CID11606922
Molecular FormulaC37H41N7O2
Molecular Weight615.78 g/mol
Exact Mass615.33
IUPAC Name4-tert-butyl-N-[2-methyl-5-[8-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
SMILESCc1ccc(-c2cn3ccnc3c(Nc3ccc(CC(=O)N4CCN(C)CC4)cc3)n2)cc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H41N7O2/c1-25-6-9-28(23-31(25)41-36(46)27-10-12-29(13-11-27)37(2,3)4)32-24-44-17-16-38-35(44)34(40-32)39-30-14-7-26(8-15-30)22-33(45)43-20-18-42(5)19-21-43/h6-17,23-24H,18-22H2,1-5H3,(H,39,40)(H,41,46)
InChIKeyGHUFFMBSASVHPM-UHFFFAOYSA-N
XLogP6.31
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 ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-5-[8-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-5-[8-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (CID 11606922) is 4-tert-butyl-N-[2-methyl-5-[8-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-5-[8-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-5-[8-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is Cc1ccc(-c2cn3ccnc3c(Nc3ccc(CC(=O)N4CCN(C)CC4)cc3)n2)cc1NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-5-[8-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
The InChIKey is GHUFFMBSASVHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N7O2/c1-25-6-9-28(23-31(25)41-36(46)27-10-12-29(13-11-27)37(2,3)4)32-24-44-17-16-38-35(44)34(40-32)39-30-14-7-26(8-15-30)22-33(45)43-20-18-42(5)19-21-43/h6-17,23-24H,18-22H2,1-5H3,(H,39,40)(H,41,46).
What are the key properties of 4-tert-butyl-N-[2-methyl-5-[8-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-5-[8-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide has a molecular weight of 615.78 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-5-[8-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is sourced from PubChem (CID 11606922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).