N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-[ethyl(methyl)amino]benzamide

C34H39N7O3 — CID 25234618

IUPACN-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-[ethyl(methyl)amino]benzamide
SMILESCCN(C)c1ccc(C(=O)Nc2cccc(-c3cn(C)c(=O)c(Nc4ccc(C5C(=O)N(C)CCN5C)cc4)n3)c2C)cc1
InChIInChI=1S/C34H39N7O3/c1-7-38(3)26-17-13-24(14-18-26)32(42)37-28-10-8-9-27(22(28)2)29-21-41(6)34(44)31(36-29)35-25-15-11-23(12-16-25)30-33(43)40(5)20-19-39(30)4/h8-18,21,30H,7,19-20H2,1-6H3,(H,35,36)(H,37,42)
InChIKeyBDJKHLMJPCGJNV-UHFFFAOYSA-N
MW593.73 g/mol
LogP4.65
Rot. Bonds8

About N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-[ethyl(methyl)amino]benzamide

N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-[ethyl(methyl)amino]benzamide (PubChem CID 25234618) has the molecular formula C34H39N7O3 and a molecular weight of 593.73 g/mol. Its IUPAC name is N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-[ethyl(methyl)amino]benzamide.

Molecular Properties

Compound NameN-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-[ethyl(methyl)amino]benzamide
PubChem CID25234618
Molecular FormulaC34H39N7O3
Molecular Weight593.73 g/mol
Exact Mass593.31
IUPAC NameN-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-[ethyl(methyl)amino]benzamide
SMILESCCN(C)c1ccc(C(=O)Nc2cccc(-c3cn(C)c(=O)c(Nc4ccc(C5C(=O)N(C)CCN5C)cc4)n3)c2C)cc1
InChIInChI=1S/C34H39N7O3/c1-7-38(3)26-17-13-24(14-18-26)32(42)37-28-10-8-9-27(22(28)2)29-21-41(6)34(44)31(36-29)35-25-15-11-23(12-16-25)30-33(43)40(5)20-19-39(30)4/h8-18,21,30H,7,19-20H2,1-6H3,(H,35,36)(H,37,42)
InChIKeyBDJKHLMJPCGJNV-UHFFFAOYSA-N
XLogP4.65
TPSA102.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-[ethyl(methyl)amino]benzamide?
The IUPAC name of N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-[ethyl(methyl)amino]benzamide (CID 25234618) is N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-[ethyl(methyl)amino]benzamide.
What is the SMILES notation for N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-[ethyl(methyl)amino]benzamide?
The canonical SMILES for N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-[ethyl(methyl)amino]benzamide is CCN(C)c1ccc(C(=O)Nc2cccc(-c3cn(C)c(=O)c(Nc4ccc(C5C(=O)N(C)CCN5C)cc4)n3)c2C)cc1.
What is the InChIKey of N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-[ethyl(methyl)amino]benzamide?
The InChIKey is BDJKHLMJPCGJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O3/c1-7-38(3)26-17-13-24(14-18-26)32(42)37-28-10-8-9-27(22(28)2)29-21-41(6)34(44)31(36-29)35-25-15-11-23(12-16-25)30-33(43)40(5)20-19-39(30)4/h8-18,21,30H,7,19-20H2,1-6H3,(H,35,36)(H,37,42).
What are the key properties of N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-[ethyl(methyl)amino]benzamide?
N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-[ethyl(methyl)amino]benzamide has a molecular weight of 593.73 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-[ethyl(methyl)amino]benzamide is sourced from PubChem (CID 25234618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).