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]-N-phenylbenzamide

C43H45N7O2 — CID 69411736

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]-N-phenylbenzamide
SMILESCc1ccc(-c2cn3ccnc3c(Nc3ccc(CC(=O)N4CCN(C)CC4)cc3)n2)cc1N(C(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C43H45N7O2/c1-30-11-14-33(28-38(30)50(36-9-7-6-8-10-36)42(52)32-15-17-34(18-16-32)43(2,3)4)37-29-49-22-21-44-41(49)40(46-37)45-35-19-12-31(13-20-35)27-39(51)48-25-23-47(5)24-26-48/h6-22,28-29H,23-27H2,1-5H3,(H,45,46)
InChIKeyDIHGLBXZHROUOA-UHFFFAOYSA-N
MW691.88 g/mol
LogP8.04
Rot. Bonds8

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]-N-phenylbenzamide

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]-N-phenylbenzamide (PubChem CID 69411736) has the molecular formula C43H45N7O2 and a molecular weight of 691.88 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]-N-phenylbenzamide.

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]-N-phenylbenzamide
PubChem CID69411736
Molecular FormulaC43H45N7O2
Molecular Weight691.88 g/mol
Exact Mass691.36
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]-N-phenylbenzamide
SMILESCc1ccc(-c2cn3ccnc3c(Nc3ccc(CC(=O)N4CCN(C)CC4)cc3)n2)cc1N(C(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C43H45N7O2/c1-30-11-14-33(28-38(30)50(36-9-7-6-8-10-36)42(52)32-15-17-34(18-16-32)43(2,3)4)37-29-49-22-21-44-41(49)40(46-37)45-35-19-12-31(13-20-35)27-39(51)48-25-23-47(5)24-26-48/h6-22,28-29H,23-27H2,1-5H3,(H,45,46)
InChIKeyDIHGLBXZHROUOA-UHFFFAOYSA-N
XLogP8.04
TPSA86.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.88
LogP ≤ 58.04
H-Bond Donors ≤ 51
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]-N-phenylbenzamide?
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]-N-phenylbenzamide (CID 69411736) 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]-N-phenylbenzamide.
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]-N-phenylbenzamide?
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]-N-phenylbenzamide is Cc1ccc(-c2cn3ccnc3c(Nc3ccc(CC(=O)N4CCN(C)CC4)cc3)n2)cc1N(C(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1.
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]-N-phenylbenzamide?
The InChIKey is DIHGLBXZHROUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N7O2/c1-30-11-14-33(28-38(30)50(36-9-7-6-8-10-36)42(52)32-15-17-34(18-16-32)43(2,3)4)37-29-49-22-21-44-41(49)40(46-37)45-35-19-12-31(13-20-35)27-39(51)48-25-23-47(5)24-26-48/h6-22,28-29H,23-27H2,1-5H3,(H,45,46).
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]-N-phenylbenzamide?
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]-N-phenylbenzamide has a molecular weight of 691.88 g/mol, XLogP of 8.04, 8 rotatable bonds, 1 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]-N-phenylbenzamide is sourced from PubChem (CID 69411736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).