4-tert-butyl-N-[3-(dimethylamino)propyl]-N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C40H51N7O3 — CID 25234055

IUPAC4-tert-butyl-N-[3-(dimethylamino)propyl]-N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1N(CCCN(C)C)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C40H51N7O3/c1-27-32(12-10-13-34(27)47(23-11-22-43(5)6)37(48)29-14-18-30(19-15-29)40(2,3)4)33-26-46(9)39(50)36(42-33)41-31-20-16-28(17-21-31)35-38(49)45(8)25-24-44(35)7/h10,12-21,26,35H,11,22-25H2,1-9H3,(H,41,42)
InChIKeyRVTBPUZQFNNCDP-UHFFFAOYSA-N
MW677.89 g/mol
LogP5.84
Rot. Bonds10

About 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-(dimethylamino)propyl]-N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 25234055) has the molecular formula C40H51N7O3 and a molecular weight of 677.89 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(dimethylamino)propyl]-N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID25234055
Molecular FormulaC40H51N7O3
Molecular Weight677.89 g/mol
Exact Mass677.41
IUPAC Name4-tert-butyl-N-[3-(dimethylamino)propyl]-N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1N(CCCN(C)C)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C40H51N7O3/c1-27-32(12-10-13-34(27)47(23-11-22-43(5)6)37(48)29-14-18-30(19-15-29)40(2,3)4)33-26-46(9)39(50)36(42-33)41-31-20-16-28(17-21-31)35-38(49)45(8)25-24-44(35)7/h10,12-21,26,35H,11,22-25H2,1-9H3,(H,41,42)
InChIKeyRVTBPUZQFNNCDP-UHFFFAOYSA-N
XLogP5.84
TPSA94.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.89
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 25234055) is 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1N(CCCN(C)C)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is RVTBPUZQFNNCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N7O3/c1-27-32(12-10-13-34(27)47(23-11-22-43(5)6)37(48)29-14-18-30(19-15-29)40(2,3)4)33-26-46(9)39(50)36(42-33)41-31-20-16-28(17-21-31)35-38(49)45(8)25-24-44(35)7/h10,12-21,26,35H,11,22-25H2,1-9H3,(H,41,42).
What are the key properties of 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-(dimethylamino)propyl]-N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 677.89 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 25234055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).