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

C29H30FN5O2 — CID 11852776

IUPACN-[3-[6-(3-amino-4-fluoroanilino)-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(Nc2ccc(F)c(N)c2)n1
InChIInChI=1S/C29H30FN5O2/c1-17-21(7-6-8-24(17)34-27(36)18-9-11-19(12-10-18)29(2,3)4)25-16-35(5)28(37)26(33-25)32-20-13-14-22(30)23(31)15-20/h6-16H,31H2,1-5H3,(H,32,33)(H,34,36)
InChIKeyRFPDOPMLMLVZLB-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.77
Rot. Bonds5

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

N-[3-[6-(3-amino-4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (PubChem CID 11852776) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[3-[6-(3-amino-4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[6-(3-amino-4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
PubChem CID11852776
Molecular FormulaC29H30FN5O2
Molecular Weight499.59 g/mol
Exact Mass499.24
IUPAC NameN-[3-[6-(3-amino-4-fluoroanilino)-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(Nc2ccc(F)c(N)c2)n1
InChIInChI=1S/C29H30FN5O2/c1-17-21(7-6-8-24(17)34-27(36)18-9-11-19(12-10-18)29(2,3)4)25-16-35(5)28(37)26(33-25)32-20-13-14-22(30)23(31)15-20/h6-16H,31H2,1-5H3,(H,32,33)(H,34,36)
InChIKeyRFPDOPMLMLVZLB-UHFFFAOYSA-N
XLogP5.77
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(3-amino-4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[6-(3-amino-4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (CID 11852776) is N-[3-[6-(3-amino-4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[6-(3-amino-4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[6-(3-amino-4-fluoroanilino)-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(Nc2ccc(F)c(N)c2)n1.
What is the InChIKey of N-[3-[6-(3-amino-4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The InChIKey is RFPDOPMLMLVZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O2/c1-17-21(7-6-8-24(17)34-27(36)18-9-11-19(12-10-18)29(2,3)4)25-16-35(5)28(37)26(33-25)32-20-13-14-22(30)23(31)15-20/h6-16H,31H2,1-5H3,(H,32,33)(H,34,36).
What are the key properties of N-[3-[6-(3-amino-4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
N-[3-[6-(3-amino-4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide has a molecular weight of 499.59 g/mol, XLogP of 5.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(3-amino-4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 11852776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).