N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide

C36H37N5O2 — CID 66895931

IUPACN-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2cccc(NCc3ccccc3)c2)n1
InChIInChI=1S/C36H37N5O2/c1-24-30(15-10-16-31(24)40-34(42)26-17-19-27(20-18-26)36(2,3)4)32-23-41(5)35(43)33(39-32)38-29-14-9-13-28(21-29)37-22-25-11-7-6-8-12-25/h6-21,23,37H,22H2,1-5H3,(H,38,39)(H,40,42)
InChIKeyBMTZAARVWGCMRU-UHFFFAOYSA-N
MW571.73 g/mol
LogP7.66
Rot. Bonds8

About N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide

N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (PubChem CID 66895931) has the molecular formula C36H37N5O2 and a molecular weight of 571.73 g/mol. Its IUPAC name is N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
PubChem CID66895931
Molecular FormulaC36H37N5O2
Molecular Weight571.73 g/mol
Exact Mass571.29
IUPAC NameN-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2cccc(NCc3ccccc3)c2)n1
InChIInChI=1S/C36H37N5O2/c1-24-30(15-10-16-31(24)40-34(42)26-17-19-27(20-18-26)36(2,3)4)32-23-41(5)35(43)33(39-32)38-29-14-9-13-28(21-29)37-22-25-11-7-6-8-12-25/h6-21,23,37H,22H2,1-5H3,(H,38,39)(H,40,42)
InChIKeyBMTZAARVWGCMRU-UHFFFAOYSA-N
XLogP7.66
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (CID 66895931) is N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2cccc(NCc3ccccc3)c2)n1.
What is the InChIKey of N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The InChIKey is BMTZAARVWGCMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O2/c1-24-30(15-10-16-31(24)40-34(42)26-17-19-27(20-18-26)36(2,3)4)32-23-41(5)35(43)33(39-32)38-29-14-9-13-28(21-29)37-22-25-11-7-6-8-12-25/h6-21,23,37H,22H2,1-5H3,(H,38,39)(H,40,42).
What are the key properties of N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide has a molecular weight of 571.73 g/mol, XLogP of 7.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 66895931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).