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

C36H39N7O2 — CID 11599696

IUPAC4-tert-butyl-N-[2-methyl-5-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
SMILESCc1ccc(-c2cn3ccnc3c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)cc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C36H39N7O2/c1-24-6-7-27(22-30(24)40-34(44)25-8-12-28(13-9-25)36(2,3)4)31-23-43-17-16-37-33(43)32(39-31)38-29-14-10-26(11-15-29)35(45)42-20-18-41(5)19-21-42/h6-17,22-23H,18-21H2,1-5H3,(H,38,39)(H,40,44)
InChIKeyPRJNCYYWNHELIR-UHFFFAOYSA-N
MW601.76 g/mol
LogP6.39
Rot. Bonds6

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

4-tert-butyl-N-[2-methyl-5-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (PubChem CID 11599696) has the molecular formula C36H39N7O2 and a molecular weight of 601.76 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-5-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-5-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
PubChem CID11599696
Molecular FormulaC36H39N7O2
Molecular Weight601.76 g/mol
Exact Mass601.32
IUPAC Name4-tert-butyl-N-[2-methyl-5-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
SMILESCc1ccc(-c2cn3ccnc3c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)cc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C36H39N7O2/c1-24-6-7-27(22-30(24)40-34(44)25-8-12-28(13-9-25)36(2,3)4)31-23-43-17-16-37-33(43)32(39-31)38-29-14-10-26(11-15-29)35(45)42-20-18-41(5)19-21-42/h6-17,22-23H,18-21H2,1-5H3,(H,38,39)(H,40,44)
InChIKeyPRJNCYYWNHELIR-UHFFFAOYSA-N
XLogP6.39
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 56.39
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-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-5-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (CID 11599696) is 4-tert-butyl-N-[2-methyl-5-[8-[4-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-5-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is Cc1ccc(-c2cn3ccnc3c(Nc3ccc(C(=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-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
The InChIKey is PRJNCYYWNHELIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O2/c1-24-6-7-27(22-30(24)40-34(44)25-8-12-28(13-9-25)36(2,3)4)31-23-43-17-16-37-33(43)32(39-31)38-29-14-10-26(11-15-29)35(45)42-20-18-41(5)19-21-42/h6-17,22-23H,18-21H2,1-5H3,(H,38,39)(H,40,44).
What are the key properties of 4-tert-butyl-N-[2-methyl-5-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-5-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide has a molecular weight of 601.76 g/mol, XLogP of 6.39, 6 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-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is sourced from PubChem (CID 11599696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).